ID: ALA5274331

Max Phase: Preclinical

Molecular Formula: C31H20O9

Molecular Weight: 536.49

Representations

Canonical SMILES:  COc1c(O)ccc2c(=O)c(-c3ccc(O)c(-c4cc(-c5coc6cc(O)ccc6c5=O)ccc4O)c3)coc12

Standard InChI:  InChI=1S/C31H20O9/c1-38-31-26(35)9-6-19-29(37)23(14-40-30(19)31)16-3-8-25(34)21(11-16)20-10-15(2-7-24(20)33)22-13-39-27-12-17(32)4-5-18(27)28(22)36/h2-14,32-35H,1H3

Standard InChI Key:  YGBWNRGJQXWKNS-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: 536.49

Molecular Weight (Monoisotopic): 536.1107

AlogP: 5.73

#Rotatable Bonds: 4

Polar Surface Area: 150.57

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.36

CX Basic pKa:

CX LogP: 4.98

CX LogD: 3.37

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 0.87

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