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

ID: ALA312163

Chembl Id: CHEMBL312163

Cas Number: 90-19-7

PubChem CID: 5281691

Product Number: O134777

Max Phase: Preclinical

Molecular Formula: C16H12O7

Molecular Weight: 316.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-19802 | Rhamnetin|90-19-7|beta-Rhamnocitrin|7-Methoxyquercetin|7-O-Methylquercetin|Quercetin 7-methyl ether|7-Methylquercetin|3,5,3',4'-Tetrahydroxy-7-methoxyflavone|3,3',4',5-Tetrahydroxy-7-methoxyflavone|.beta.-Rhamnocitrin|C.I. 75690|2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one|2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one|2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one|NSC19802|NSC-19802|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyShow More⌵

Canonical SMILES:  COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1

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

Standard InChI Key:  JGUZGNYPMHHYRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA312163

   RHAMNETIN

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: 316.27

Molecular Weight (Monoisotopic): 316.0583

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 120.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.13

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: 1.44

References

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays