Bisoflavolin I

ID: ALA5288113

Max Phase: Preclinical

Molecular Formula: C30H17ClO10

Molecular Weight: 572.91

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccc(Oc3c(O)cc(O)c4c(=O)c(-c5ccc(O)cc5)coc34)cc2)coc2c(Cl)c(O)cc(O)c12

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

Standard InChI Key:  MBESYGCTQOEKTL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288113

   ---

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: 6.21

#Rotatable Bonds: 4

Polar Surface Area: 170.80

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.92

CX Basic pKa: ┄

CX LogP: 6.59

CX LogD: 2.66

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.81

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