SCS-C007668
3-hydroxy-3-phenyl-2-propenoic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylpropanoids (C6-C3)
Class: Cinnamic acids and derivatives
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
164.2 Da
Threshold ≤ 500
ALogP
1.67
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H8O3
Molecular Weight:
164.1600 Da
SMILES:
O=C(O)/C=C(\O)c1ccccc1
InChIKey:
GKRWKLQSHRYGHV-VURMDHGXSA-N
InChI:
InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6-
Calculated Properties
ALogP:
1.670 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007668
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenylpropanoids (C6-C3)
NPClassifier Class:
Cinnamic acids and derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.