ID: ALA5278310

Max Phase: Preclinical

Molecular Formula: C31H20O9

Molecular Weight: 536.49

Representations

Canonical SMILES:  COc1cc(-c2coc3cc(O)c(-c4cc(-c5coc6cc(O)ccc6c5=O)ccc4O)cc3c2=O)ccc1O

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

Standard InChI Key:  MHBLZJBTUXXBHD-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: 5.52

CX Basic pKa:

CX LogP: 4.98

CX LogD: 2.37

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 0.76

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