SCS-C000781
acacetin 7 O rutinoside
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavones
Glycoside
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
DOI:
10.1002/chin.200334189
· ChemInform
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
-0.80
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C28H32O14
Molecular Weight:
N/A
SMILES:
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIKey:
YFVGIJBUXMQFOF-PJOVQGMDSA-N
InChI:
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Calculated Properties
ALogP:
-0.795 lipophilicity
TPSA:
217.97 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
14
Rotatable Bonds:
7
Ring Count:
5
(3 aromatic)
Chiral Centers:
10
Fsp³:
0.4643 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000781
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavones
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.