1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxyphenylcarbonyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaene

ID: ALA1159466

PubChem CID: 46905122

Max Phase: Preclinical

Molecular Formula: C41H28O27

Molecular Weight: 952.65

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)C(O)(O)C2(O)O3

Standard InChI: InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)40(59,60)41(61)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39-,41?/m1/s1

Standard InChI Key: WTKZYPVTAXZSEM-ZCLDYZHWSA-N

Molfile:

     RDKit          2D

 72 80  0  0  0  0  0  0  0  0999 V2000
   -9.0081    7.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7225    7.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4370    7.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4370    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7226    6.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0081    6.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1515    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8660    7.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1515    6.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7226    5.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2936    6.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4928   10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9053   11.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7304   11.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1429   10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7304    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9053    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6678   10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2553    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4303    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0178   10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4303   11.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2553   11.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6384    8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4353    9.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2884    8.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0903    8.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0178   11.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6678   11.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1928   10.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4929   11.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1429   11.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9679   10.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2936    7.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5791    7.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5791    6.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    7.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    7.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    8.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    8.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    8.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    9.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    8.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212    7.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0786    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506    4.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8755    4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4139    3.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952    3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576    3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0702    3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3077    3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8952    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0702    2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0014    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2389    3.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6514    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2389    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4139    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6994    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8326    3.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    1.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4764    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0639    2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6514    1.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4139    1.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1421    6.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5886    5.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030    6.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4370    8.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  6  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
 12 18  1  0
 18 19  2  0
 23 18  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 24 10  1  0
 19 24  1  0
 24 25  2  0
 17 26  1  0
 26  8  1  0
 26 27  2  0
 22 28  1  0
 23 29  1  0
 21 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
  1 34  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  2  0
 36 42  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 39 45  1  0
  3  7  1  0
 46  9  1  0
 47 11  1  0
 47 48  2  0
 46 49  2  0
 46 50  1  0
 47 51  1  0
 53 51  2  0
 51 54  1  0
 52 53  1  0
 54 55  2  0
 55 56  1  0
 56 52  2  0
 57 50  1  0
 50 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 57  1  0
 57 54  1  0
 61 62  1  0
 55 62  1  0
 52 63  1  0
 56 64  1  0
 59 65  2  0
 60 66  1  0
 60 67  1  0
 61 68  1  0
  6 69  1  1
  5 70  1  6
  4 71  1  1
  3 72  1  6
M  END

Associated Targets(Human)

PRKD3 Tchem Protein kinase C (PKC) (1010 Activities)

Discover Target: PRKD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKD3 Tchem Protein kinase C, PKC; classical/novel (71 Activities)

Discover Target: PRKD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 952.65	Molecular Weight (Monoisotopic): 952.0818	AlogP: -1.10	#Rotatable Bonds: 2
Polar Surface Area: 450.25	Molecular Species: NEUTRAL	HBA: 27	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 27	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.16	CX Basic pKa: ┄	CX LogP: 2.20	CX LogD: 1.60
Aromatic Rings: 4	Heavy Atoms: 68	QED Weighted: 0.05	Np Likeness Score: 1.56

1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxyphenylcarbonyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaene

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source