2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one

ID: ALA163316

Chembl Id: CHEMBL163316

Cas Number: 1486-70-0

PubChem CID: 5280681

Product Number: O136096

Max Phase: Preclinical

Molecular Formula: C16H12O7

Molecular Weight: 316.26

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-154016 | 3-O-Methylquercetin|1486-70-0|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one|3',4',5,7-Tetrahydroxy-3-methoxyflavone|Quercetin 3-methyl ether|3-O-Methyl Quercetin|3-Methylquercetol|Quercetin 3-O-methyl ether|Quercetin-3-O-methyl ether|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one|2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-|3-methoxyluteolin|NSC-154016|CHShow More⌵

Canonical SMILES:  COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O

Standard InChI:  InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3

Standard InChI Key:  WEPBGSIAWZTEJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA163316

   3-O-METHYLQUERCETIN

Molecule Features

Natural Product: Yes

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: 316.26

Molecular Weight (Monoisotopic): 316.0583

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 120.36

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.38

CX Basic pKa: ┄

CX LogP: 2.27

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: 1.60

References

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays