SCS-C007203
isotachin E
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 4-pyrone 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
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
242.3 Da
Threshold ≤ 500
ALogP
1.27
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H10O5S
Molecular Weight:
242.2520 Da
SMILES:
CS/C=C/C(=O)OCc1cc(=O)c(O)co1
InChIKey:
QFFCHPUROOSANT-NSCUHMNNSA-N
InChI:
InChI=1S/C10H10O5S/c1-16-3-2-10(13)15-5-7-4-8(11)9(12)6-14-7/h2-4,6,12H,5H2,1H3/b3-2+
Calculated Properties
ALogP:
1.265 lipophilicity
TPSA:
76.74 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007203
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
4-pyrone derivatives
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 | 27.98–28.44 μM | 10.1016/j.fitote.2021.105119 Fitoterapia |