SCS-C007205
isotachin G
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: 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
Penicillium tanzanicum ZY-5
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium tanzanicum
South China Sea
DOI:
10.1016/j.fitote.2021.105119
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
2.26
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H12O4S
Molecular Weight:
252.2910 Da
SMILES:
COC(=O)c1ccccc1OC(=O)/C=C/SC
InChIKey:
NZCRAOVFNTWWFV-BQYQJAHWSA-N
InChI:
InChI=1S/C12H12O4S/c1-15-12(14)9-5-3-4-6-10(9)16-11(13)7-8-17-2/h3-8H,1-2H3/b8-7+
Calculated Properties
ALogP:
2.255 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007205
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Anti-inflammatory | IC50 | nitric oxide (NO) production | 7.02–7.34 μM | 10.1016/j.fitote.2021.105119 Fitoterapia |