ID: ALA5268041

Max Phase: Preclinical

Molecular Formula: C30H18O8

Molecular Weight: 506.47

Representations

Canonical SMILES:  O=c1c(-c2ccc(O)c(-c3c(O)ccc4c(=O)c(-c5ccc(O)cc5)coc34)c2)coc2cc(O)ccc12

Standard InChI:  InChI=1S/C30H18O8/c31-17-4-1-15(2-5-17)22-14-38-30-20(29(22)36)8-10-25(34)27(30)21-11-16(3-9-24(21)33)23-13-37-26-12-18(32)6-7-19(26)28(23)35/h1-14,31-34H

Standard InChI Key:  XATWDGNLDZCPHM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 506.47

Molecular Weight (Monoisotopic): 506.1002

AlogP: 5.72

#Rotatable Bonds: 3

Polar Surface Area: 141.34

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.70

CX Basic pKa:

CX LogP: 5.13

CX LogD: 2.66

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: 0.83

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