(2S,3S,4S,5R,6S)-6-((3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-(((2S,3R,4S,5R,6R)-5-((2S,3R,4R,5R,6R)-5-acetoxy-3-hydroxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-3-((2S,3R,4S,5R,6S)-5-((2S,3R,4S,5R)-3,5-dihydroxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-5-((2R,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)-3-hydroxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxylic acid

ID: ALA2349300

PubChem CID: 71719609

Max Phase: Preclinical

Molecular Formula: C82H128O45

Molecular Weight: 1833.88

Molecule Type: Unknown

Names and Identifiers

Synonyms: SO1861 | CHEMBL2349300|SO1861

Canonical SMILES:  CC(=O)O[C@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)O[C@@H]1C

Standard InChI:  InChI=1S/C82H128O45/c1-27-57(119-70-55(104)60(36(89)25-112-70)121-67-48(97)42(91)33(86)22-109-67)47(96)52(101)71(113-27)125-64-53(102)58(120-73-56(105)62(59(29(3)114-73)116-30(4)85)123-69-50(99)44(93)35(88)24-111-69)28(2)115-74(64)127-76(108)82-18-17-77(5,6)19-32(82)31-11-12-39-78(7)15-14-41(79(8,26-84)38(78)13-16-80(39,9)81(31,10)20-40(82)90)118-75-65(126-72-51(100)46(95)45(94)37(21-83)117-72)61(54(103)63(124-75)66(106)107)122-68-49(98)43(92)34(87)23-110-68/h11,26-29,32-65,67-75,83,86-105H,12-25H2,1-10H3,(H,106,107)/t27-,28+,29+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63-,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,78-,79-,80+,81+,82+/m0/s1

Standard InChI Key:  LHFTZXBOKDXUHD-TUZSFQOTSA-N

Molfile:  

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104105  1  0
105106  1  0
105110  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
105111  1  6
110112  1  6
109113  1  1
108114  1  6
113115  1  0
115116  1  0
115120  1  0
116117  1  0
117118  1  0
118119  1  0
119120  1  0
115121  1  6
120122  1  6
119123  1  1
118124  1  6
 11125  1  6
 92126  1  0
126127  1  0
126128  2  0
 91129  1  0
129130  1  0
129134  1  0
130131  1  0
131132  1  0
132133  1  0
133134  1  0
129135  1  6
134136  1  6
133137  1  1
132138  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA2349300

   (2S,3S,4S,5R,6S)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1833.88

Molecular Weight (Monoisotopic): 1832.7728

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. Gilabert-Oriol R, Mergel K, Thakur M, von Mallinckrodt B, Melzig MF, Fuchs H, Weng A..  (2013)  Real-time analysis of membrane permeabilizing effects of oleanane saponins.,  21  (8): [PMID:23454223] [10.1016/j.bmc.2013.01.061]

Source

Source(1):

• Scientific Literature