ID: ALA2349229

Max Phase: Preclinical

Molecular Formula: C45H74O17

Molecular Weight: 887.07

Molecule Type: Small molecule

Representations

Synonyms (1): Vaviloside A1/A2
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H](CCC1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C45H74O17/c1-18(17-56-41-38(54)35(51)32(48)20(3)57-41)7-10-27-19(2)31-28(59-27)15-26-24-9-8-22-13-23(47)14-30(45(22,6)25(24)11-12-44(26,31)5)61-43-40(37(53)34(50)29(16-46)60-43)62-42-39(55)36(52)33(49)21(4)58-42/h8,18-21,23-43,46-55H,7,9-17H2,1-6H3/t18-,19-,20+,21+,23-,24-,25+,26+,27?,28+,29-,30-,31+,32+,33+,34+,35-,36-,37+,38-,39-,40-,41-,42+,43+,44+,45+/m1/s1

Standard InChI Key:  OCIQJDFJOOJRQQ-ZVSQDXJSSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 887.07

Molecular Weight (Monoisotopic): 886.4926

AlogP: -0.15

#Rotatable Bonds: 11

Polar Surface Area: 266.91

Molecular Species: NEUTRAL

HBA: 17

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.86

CX Basic pKa:

CX LogP: -0.22

CX LogD: -0.22

Aromatic Rings: 0

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: 2.29

References

1. Zolfaghari B, Sadeghi M, Troiano R, Lanzotti V..  (2013)  Vavilosides A1/A2-B1/B2, new furostane glycosides from the bulbs of Allium vavilovii with cytotoxic activity.,  21  (7): [PMID:23415085] [10.1016/j.bmc.2013.01.031]

Source

Source(1):

• Scientific Literature