Bisoflavolin N

ID: ALA5290334

Max Phase: Preclinical

Molecular Formula: C30H17ClO10

Molecular Weight: 572.91

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccc(O)c(-c3cc(-c4coc5c(Cl)c(O)cc(O)c5c4=O)ccc3O)c2)coc2cc(O)cc(O)c12

Standard InChI:  InChI=1S/C30H17ClO10/c31-27-23(37)9-22(36)26-29(39)18(11-41-30(26)27)13-2-4-20(34)16(6-13)15-5-12(1-3-19(15)33)17-10-40-24-8-14(32)7-21(35)25(24)28(17)38/h1-11,32-37H

Standard InChI Key:  GHLLINCMHAATOH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290334

   ---

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

Calculated Properties

Molecular Weight: 572.91

Molecular Weight (Monoisotopic): 572.0510

AlogP: 5.79

#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: 5.18

CX Basic pKa: ┄

CX LogP: 6.43

CX LogD: 3.32

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: 1.01

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