MEPARTRICIN

ID: ALA3989893

PubChem CID: 11981152

Max Phase: Phase

Molecular Formula: C119H174N4O38

Molecular Weight: 2268.69

Molecule Type: Unknown

Names and Identifiers

Synonyms: Ipertrofan | Methylpartricin | Orofungin | Tricandil | Tricangine | NSC-760091 | SN 654 | SN-654 | SPA-S-160 | CHEMBL3989893|SN-654

Canonical SMILES:  CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1.COC(=O)C1C(O)CC2(O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)CC(=O)OC(C(C)CCC(O)CC(=O)c3ccc(N)cc3)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)CC1O2

Standard InChI:  InChI=1S/C60H88N2O19.C59H86N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39;1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-47(78-58-55(73)53(61)54(72)37(3)77-58)32-50-52(57(74)76-4)49(70)34-59(75,80-50)33-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)31-51(71)79-56(35)36(2)19-24-40(62)30-48(69)38-20-22-39(60)23-21-38/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3;5-18,20-23,35-37,40-42,44-47,49-50,52-56,58,62-64,66-68,70,72-73,75H,19,24-34,60-61H2,1-4H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+;6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t36?,37?,38-,41?,42?,43?,45?,46?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59+,60?;35?,36?,37-,40?,41?,42?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58+,59?/m11/s1

Standard InChI Key:  ALPPGSBMHVCELA-WHUUVLPESA-N

Molfile:  

     RDKit          2D

161167  0  0  0  0  0  0  0  0999 V2000
   21.2353    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8076    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5221    3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2366    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6642    5.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6642    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8076    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9498    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2366    4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9498    6.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2353    5.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -4.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2340   -3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5221    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3787    6.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208    4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0932    3.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2340   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3787    4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6629   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9472   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3787    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6629   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9485   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5195   -4.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6629   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0932    5.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8063    3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3774    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0919    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616   -4.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3774   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8063    2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0919    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9510    3.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2353    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9498    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8063   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2353   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8063   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9498    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0919   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0919   -3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3774   -1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3774   -4.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6642    2.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6642    3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3774   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208    5.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2340   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5221    2.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9472   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5195   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9510    4.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9498    7.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5182   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3787    7.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037   -6.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5182   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327   -6.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0906   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8050   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6629   -2.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2353    3.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8063    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0919   -0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208    2.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0906   -4.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5221    5.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6629   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2340   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0932    7.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037   -7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    5.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    4.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    4.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    5.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    4.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    3.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0105   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4394   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    5.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    3.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -4.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    5.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1539   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4394   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    4.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    6.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8684   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    6.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5828   -6.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8684   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1539   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -2.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    3.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    0.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    1.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960   -4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    5.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    7.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  6
  3  2  1  0
  4  3  1  0
  5 10  1  0
  6  8  1  0
  7  2  1  0
  8  1  1  0
  9 14  1  0
 10 11  1  0
 11  1  1  0
 12 13  1  0
 13 20  1  0
 14  7  1  0
 15  5  1  0
 16 12  1  0
 17  1  1  0
 18 23  1  0
 19 25  1  0
 20 29  1  0
 21  6  1  0
 22 27  1  0
 23 69  1  0
 24 18  1  0
 25 21  1  0
 26 22  1  0
 27 37  1  0
 28 17  1  0
 29 26  1  0
 30 13  2  0
 31 16  1  0
 32 15  2  0
 33 28  1  0
 34 39  1  0
 35 38  1  0
 36 18  2  0
 37 34  1  0
 38 33  1  0
 39 35  1  0
  4 40  1  6
 41 43  1  0
 42 49  2  0
 43 47  2  0
 44 42  1  0
 45 41  2  0
 46 44  2  0
 47 53  1  0
 48 46  1  0
 49 45  1  0
 50 48  2  0
 51 22  2  0
 52 50  1  0
 53 54  2  0
 54 25  1  0
 55 31  1  0
 56  1  1  0
 57 16  1  0
  3 58  1  6
 59 24  2  0
 60 24  1  0
 61 57  1  0
  9 62  1  1
 63 10  1  0
 64 68  1  0
 65 15  1  0
 66 64  1  0
 67 59  1  0
 68 60  2  0
 69 70  1  0
 70 61  1  0
 71 29  1  0
 72 28  1  0
 73 39  1  0
 74 37  1  0
 75 38  1  0
 76 69  1  0
 14 77  1  6
 78 31  1  0
 79 57  1  0
 80 65  1  0
  5  6  1  0
  4  9  1  0
 52 55  2  0
 67 64  2  0
 66 81  1  0
 83100  1  6
 84 83  1  0
 85 84  1  0
 86 91  1  0
 87 89  1  0
 88 83  1  0
 89 82  1  0
 90 95  1  0
 91 92  1  0
 92 82  1  0
 93 94  1  0
 94101  1  0
 95 88  1  0
 96 86  1  0
 97 93  1  0
 98 82  1  0
 99104  1  0
100106  1  0
101110  1  0
102 87  1  0
103108  1  0
104150  1  0
105 99  1  0
106102  1  0
107103  1  0
108118  1  0
109 98  1  0
110107  1  0
111 94  2  0
112 97  1  0
113 96  2  0
114109  1  0
115120  1  0
116119  1  0
117 99  2  0
118115  1  0
119114  1  0
120116  1  0
 85121  1  6
122124  1  0
123130  2  0
124128  2  0
125123  1  0
126122  2  0
127125  2  0
128134  1  0
129127  1  0
130126  1  0
131129  2  0
132103  2  0
133131  1  0
134135  2  0
135106  1  0
136112  1  0
137 82  1  0
138 97  1  0
 84139  1  6
140105  2  0
141105  1  0
142138  1  0
 90143  1  1
144 91  1  0
145149  1  0
146 96  1  0
147145  1  0
148140  1  0
149141  2  0
150151  1  0
151142  1  0
152110  1  0
153109  1  0
154120  1  0
155118  1  0
156119  1  0
157150  1  0
 95158  1  6
159112  1  0
160138  1  0
161146  1  0
 86 87  1  0
 85 90  1  0
133136  2  0
148145  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3989893

   MEPARTRICIN

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2268.69

Molecular Weight (Monoisotopic): 2267.1806

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

3. WHO Anatomical Therapeutic Chemical Classification, 

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification