SCS-C000787
(Z) 4 coumaric acid 4-O-β-D-apiofuranosyl (1→2) O-β-D-glucopyranoside
Glycoside
Chemical Structure
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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:
10.1248/cpb.51.1201
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
-2.57
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C20H26O12
Molecular Weight:
N/A
SMILES:
O=C(O)/C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1
InChIKey:
DAVWDWCHQLSZAZ-FPOVMGTPSA-N
InChI:
InChI=1S/C20H26O12/c21-7-12-14(25)15(26)16(32-19-17(27)20(28,8-22)9-29-19)18(31-12)30-11-4-1-10(2-5-11)3-6-13(23)24/h1-6,12,14-19,21-22,25-28H,7-9H2,(H,23,24)/b6-3-/t12-,14-,15+,16-,17+,18-,19+,20-/m1/s1
Calculated Properties
ALogP:
-2.572 lipophilicity
TPSA:
195.60 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
11
Rotatable Bonds:
8
Ring Count:
3
(1 aromatic)
Chiral Centers:
8
Fsp³:
0.5500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000787
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.