SCS-C006040
3,5-dihydroxy-4-methylbenzoic acid methyl ester
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Shikimic 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
Myrothecium sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Myrothecium
Species
Myrothecium sp.
South China Sea
· 2130 m
DOI:
10.3390/md18120597
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
182.2 Da
Threshold ≤ 500
ALogP
1.19
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10O4
Molecular Weight:
182.1750 Da
SMILES:
COC(=O)c1cc(O)c(C)c(O)c1
InChIKey:
YVVWRFQRKJIERW-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O4/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4,10-11H,1-2H3
Calculated Properties
ALogP:
1.193 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006040
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Shikimic 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.