SCS-C000782
vitexin
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavones
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.
Source Information
Acanthus ilicifolius
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Lamiales
Family
Acanthaceae
Genus
Acanthus
Species
Acanthus ilicifolius
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
432.4 Da
Threshold ≤ 500
ALogP
0.09
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H20O10
Molecular Weight:
432.4000 Da
SMILES:
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey:
SGEWCQFRYRRZDC-VPRICQMDSA-N
InChI:
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
Calculated Properties
ALogP:
0.092 lipophilicity
TPSA:
181.05 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
10
Rotatable Bonds:
3
Ring Count:
4
(3 aromatic)
Chiral Centers:
5
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000782
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.