SCS-C006026
4-methoxyphenyl acetic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
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
Trichobotrys effuse FS524
(NA)
Original source name: Trichobotrys effuse | Trichobotrys effuse FS524
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
NA
Genus
Trichobotrys
Species
Trichobotrys effusa
Offshore Hainan Island
· 1428 m
· 110°59′04″E, 18°00′47″N
DOI:
10.3390/md18030134
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
166.2 Da
Threshold ≤ 500
ALogP
1.32
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10O3
Molecular Weight:
166.1760 Da
SMILES:
COc1ccc(CC(=O)O)cc1
InChIKey:
NRPFNQUDKRYCNX-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Calculated Properties
ALogP:
1.322 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006026
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
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.