ID: ALA4468112

Max Phase: Preclinical

Molecular Formula: C40H58O14

Molecular Weight: 762.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@H](OC(=O)CCCCCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C40H58O14/c1-23(41)49-21-27-32(50-24(2)42)33(51-25(3)43)34(52-26(4)44)35(53-27)54-31(46)12-9-8-10-19-48-36(47)39(7)16-11-15-38(6)28(39)14-18-40-20-30(45)37(5,22-40)17-13-29(38)40/h27-29,32-35H,8-22H2,1-7H3/t27-,28+,29+,32-,33+,34+,35-,37+,38-,39-,40+/m1/s1

Standard InChI Key:  YDJAODOIYCCWSN-CXPDPHIHSA-N

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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 762.89

Molecular Weight (Monoisotopic): 762.3827

AlogP: 5.09

#Rotatable Bonds: 13

Polar Surface Area: 184.10

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: 2.02

References

1. Sharipova RR, Belenok MG, Garifullin BF, Sapunova AS, Voloshina AD, Andreeva OV, Strobykina IY, Skvortsova PV, Zuev YF, Kataev VE..  (2019)  Synthesis and anti-cancer activities of glycosides and glycoconjugates of diterpenoid isosteviol.,  10  (8): [PMID:31673312] [10.1039/C9MD00242A]

Source

Source(1):

• Scientific Literature