3,20-di-O-methyl-2,3-dehydrosilybin

ID: ALA4526048

PubChem CID: 155543352

Max Phase: Preclinical

Molecular Formula: C27H24O10

Molecular Weight: 508.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCC1Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3OC)cc2OC1c1ccc(O)c(OC)c1

Standard InChI:  InChI=1S/C27H24O10/c1-32-12-22-25(13-4-6-16(29)19(8-13)33-2)36-20-9-14(5-7-18(20)35-22)26-27(34-3)24(31)23-17(30)10-15(28)11-21(23)37-26/h4-11,22,25,28-30H,12H2,1-3H3

Standard InChI Key:  DPRDNEXROWSNDY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4526048

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.48

Molecular Weight (Monoisotopic): 508.1369

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 137.05

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.38

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: 1.60

References

1. Karas D, Gažák R, Valentová K, Chambers CS, Pivodová V, Biedermann D, Křenková A, Oborná I, Kuzma M, Cvačka J, Ulrichová J, Křen V..  (2016)  Effects of 2,3-Dehydrosilybin and Its Galloyl Ester and Methyl Ether Derivatives on Human Umbilical Vein Endothelial Cells.,  79  (4): [PMID:27015547] [10.1021/acs.jnatprod.5b00905]

Source

Source(1):

• Scientific Literature