ID: ALA2349228

Max Phase: Preclinical

Molecular Formula: C44H72O16

Molecular Weight: 857.04

Molecule Type: Small molecule

Representations

Synonyms (1): Vaviloside B1/B2
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]6OC[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/C44H72O16/c1-18(16-54-40-37(52)35(50)32(47)20(3)56-40)7-10-28-19(2)31-29(58-28)15-26-24-9-8-22-13-23(45)14-30(44(22,6)25(24)11-12-43(26,31)5)59-42-39(34(49)27(46)17-55-42)60-41-38(53)36(51)33(48)21(4)57-41/h8,18-21,23-42,45-53H,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+/m1/s1

Standard InChI Key:  HODSCMMTIIGNHF-ZPZKZQHASA-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: 857.04

Molecular Weight (Monoisotopic): 856.4820

AlogP: 0.49

#Rotatable Bonds: 10

Polar Surface Area: 246.68

Molecular Species: NEUTRAL

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.87

CX Basic pKa:

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.14

Np Likeness Score: 2.30

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