SCS-C006590
methyl 2-(3-hydroxyphenyl)acetate
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
Aspergillus austwickii SCSIO 41227
(NA)
Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus austwickii
South China Sea
DOI:
10.3390/md21110567
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
166.2 Da
Threshold ≤ 500
ALogP
1.11
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10O3
Molecular Weight:
166.1760 Da
SMILES:
COC(=O)Cc1cccc(O)c1
InChIKey:
AMDDOQIUPAINLH-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O3/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5,10H,6H2,1H3
Calculated Properties
ALogP:
1.108 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006590
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.