ID: ALA5269348

Max Phase: Preclinical

Molecular Formula: C30H18O10

Molecular Weight: 538.46

Representations

Canonical SMILES:  O=c1c(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)c(-c5ccc(O)cc5)coc34)c2)coc2cc(O)cc(O)c12

Standard InChI:  InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)18-12-40-30-25(22(35)10-23(36)27(30)29(18)38)17-7-14(3-6-20(17)33)19-11-39-24-9-16(32)8-21(34)26(24)28(19)37/h1-12,31-36H

Standard InChI Key:  HITDPRAEYNISJU-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 538.46

Molecular Weight (Monoisotopic): 538.0900

AlogP: 5.13

#Rotatable Bonds: 3

Polar Surface Area: 181.80

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 5.75

CX Basic pKa:

CX LogP: 5.83

CX LogD: 3.09

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: 1.17

References

1. Chang Y, Zhou L, Hou X, Zhu T, Pfeifer BA, Li D, He X, Zhang G, Che Q..  (2023)  Microbial Dimerization and Chlorination of Isoflavones by a Takla Makan Desert-Derived Streptomyces sp. HDN154127.,  86  (1.0): [PMID:36535025] [10.1021/acs.jnatprod.2c00669]

Source

Source(1):

• Scientific Literature