ID: ALA4562640

Max Phase: Preclinical

Molecular Formula: C35H34O9

Molecular Weight: 598.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COC1=C(OC)[C@]2(OC)c3c(OC)cc4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4

Standard InChI:  InChI=1S/C35H34O9/c1-37-25-18-24(21-14-10-7-11-15-21)42-26-19-27(38-2)29-31(28(25)26)44-35-22(16-17-23(43-35)20-12-8-6-9-13-20)30(36)32(39-3)33(40-4)34(29,35)41-5/h6-16,19,23-25H,17-18H2,1-5H3/t23-,24-,25+,34-,35-/m1/s1

Standard InChI Key:  CWTPNSIVHIKRMO-PFFHWPOCSA-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: 598.65

Molecular Weight (Monoisotopic): 598.2203

AlogP: 6.01

#Rotatable Bonds: 7

Polar Surface Area: 90.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: 2.04

References

1. Ren Y, de Blanco EJC, Fuchs JR, Soejarto DD, Burdette JE, Swanson SM, Kinghorn AD..  (2019)  Potential Anticancer Agents Characterized from Selected Tropical Plants.,  82  (3): [PMID:30830783] [10.1021/acs.jnatprod.9b00018]

Source

Source(1):

• Scientific Literature