ID: ALA3122164

Max Phase: Preclinical

Molecular Formula: C35H52O15

Molecular Weight: 712.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1

Standard InChI Key:  CAYUJEAJKPLCAV-XXCZCDTISA-N

Molecule Features

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

Properties

Molecular Weight: 712.79

Molecular Weight (Monoisotopic): 712.3306

AlogP: -1.43

#Rotatable Bonds: 7

Polar Surface Area: 242.13

Molecular Species: NEUTRAL

HBA: 15

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.18

CX Basic pKa: 0.27

CX LogP: -1.63

CX LogD: -2.05

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: 2.82

References

1. Shi LS, Kuo SC, Sun HD, Morris-Natschke SL, Lee KH, Wu TS..  (2014)  Cytotoxic cardiac glycosides and coumarins from Antiaris toxicaria.,  22  (6): [PMID:24582402] [10.1016/j.bmc.2014.01.052]

Source

Source(1):

• Scientific Literature