SCS-C000811

quercetin

Pathway: Shikimates and Phenylpropanoids Superclass: Flavonoids Class: Flavonols

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Heritiera littoralis (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malvales Family Malvaceae Genus Heritiera Species Heritiera littoralis

Hainan Island

Pharmazie, 2003, 58(5), 363-364. || Journal of Chinese Pharmaceutical Sciences, 2004, 13(3), 214-216. || Chinese Traditional and Herbal Drugs, 2006, 37(1), 35-36. || Doctoral dissertation, 2004. || :, 2004.

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.2 Da

Threshold ≤ 500

ALogP

1.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H10O7

Molecular Weight:

302.2300 Da

SMILES:

O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

InChIKey:

                        REFJWTPEDVJJIY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

Calculated Properties

ALogP:

1.988 lipophilicity

TPSA:

131.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000811

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Flavonoids

NPClassifier Class:

Flavonols

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds