SCS-C000830
isovanillic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1) | Phenylpropanoids (C6-C3)
Class: Cinnamic acids and derivatives | Simple phenolic acids
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
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
168.2 Da
Threshold ≤ 500
ALogP
1.10
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H8O4
Molecular Weight:
168.1500 Da
SMILES:
COc1ccc(C(=O)O)cc1O
InChIKey:
LBKFGYZQBSGRHY-UHFFFAOYSA-N
InChI:
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
Calculated Properties
ALogP:
1.099 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000830
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
Phenylpropanoids (C6-C3)
NPClassifier Class:
Cinnamic acids and derivatives
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.