ID: ALA5274531

Max Phase: Preclinical

Molecular Formula: C30H18O9

Molecular Weight: 522.47

Representations

Canonical SMILES:  O=c1c(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)c(-c5ccc(O)cc5)coc34)c2)coc2cc(O)ccc12

Standard InChI:  InChI=1S/C30H18O9/c31-16-4-1-14(2-5-16)20-13-39-30-26(23(34)11-24(35)27(30)29(20)37)19-9-15(3-8-22(19)33)21-12-38-25-10-17(32)6-7-18(25)28(21)36/h1-13,31-35H

Standard InChI Key:  AISMFEPCNWAHPN-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: 522.47

Molecular Weight (Monoisotopic): 522.0951

AlogP: 5.43

#Rotatable Bonds: 3

Polar Surface Area: 161.57

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.75

CX Basic pKa:

CX LogP: 5.48

CX LogD: 2.88

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: 1.08

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]

2. 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