SCS-C007669
methyl 4-hydroxy-α-oxobenzeneacetate
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
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
Trichoderma harzianum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma harzianum
South China Sea
· 21.235°N, 110.451°E
DOI:
10.1002/cbdv.202400070
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
180.2 Da
Threshold ≤ 500
ALogP
0.75
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H8O4
Molecular Weight:
180.1590 Da
SMILES:
COC(=O)C(=O)c1ccc(O)cc1
InChIKey:
ACOFACMTVIGUGM-UHFFFAOYSA-N
InChI:
InChI=1S/C9H8O4/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,10H,1H3
Calculated Properties
ALogP:
0.748 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007669
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.