5,7-Di-O-benzoyl chrysin

ID: ALA3121616

Cas Number: 110865-06-0

PubChem CID: 11005062

Max Phase: Preclinical

Molecular Formula: C29H18O6

Molecular Weight: 462.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Oc1cc(OC(=O)c2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1

Standard InChI:  InChI=1S/C29H18O6/c30-23-18-24(19-10-4-1-5-11-19)34-25-16-22(33-28(31)20-12-6-2-7-13-20)17-26(27(23)25)35-29(32)21-14-8-3-9-15-21/h1-18H

Standard InChI Key:  XGEYPCLLAKGAQQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3121616

   4H-1-Benzopyran-4-one, 5,7-bis(benzoyloxy)-2-phenyl-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.46

Molecular Weight (Monoisotopic): 462.1103

AlogP: 5.90

#Rotatable Bonds: 5

Polar Surface Area: 82.81

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: 0.28

References

1. Zhu ZY, Wang WX, Wang ZQ, Chen LJ, Zhang JY, Liu XC, Wu SP, Zhang YM..  (2014)  Synthesis and antitumor activity evaluation of chrysin derivatives.,  75  [PMID:24556144] [10.1016/j.ejmech.2013.12.044]

Source

Source(1):

• Scientific Literature