SCS-C000792
ilicifolioside D
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylethanoids (C6-C2)
Class: Phenylethanoids
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:
10.1016/s0031-9422(03)00100-6
· Phytochemistry; Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
-4.19
Threshold ≤ 5
H-Bond Donors
10
Threshold ≤ 5
H-Bond Acceptors
16
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C26H40O16
Molecular Weight:
N/A
SMILES:
C[C@@H]1O[C@@H](Oc2ccc(CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)cc2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey:
GVGFQCROTFRCIN-FTYJDDNNSA-N
InChI:
InChI=1S/C26H40O16/c1-9-15(29)18(32)20(34)25(38-9)40-13-4-3-11(7-12(13)28)5-6-37-24-22(36)23(17(31)14(8-27)41-24)42-26-21(35)19(33)16(30)10(2)39-26/h3-4,7,9-10,14-36H,5-6,8H2,1-2H3/t9-,10-,14+,15-,16-,17+,18+,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1
Calculated Properties
ALogP:
-4.191 lipophilicity
TPSA:
257.68 Ų polar surface area
H-Bond Donors:
10
H-Bond Acceptors:
16
Rotatable Bonds:
9
Ring Count:
4
(1 aromatic)
Chiral Centers:
15
Fsp³:
0.7692 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000792
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenylethanoids (C6-C2)
NPClassifier Class:
Phenylethanoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.