SCS-C002074
zosteropenilline B
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Monacolins and Monacolin 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 thomii
(brown alga)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium thomii
South China Sea
DOI:
10.3390/md15020046
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
1.95
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:
C15H22O3
Molecular Weight:
250.3300 Da
SMILES:
C[C@]12C=C[C@H]3C[C@@H](CO)CC[C@@H]3[C@H]1C(=O)CCO2
InChIKey:
OXHAAEYTFFZWEJ-YLXLXVFQSA-N
InChI:
InChI=1S/C15H22O3/c1-15-6-4-11-8-10(9-16)2-3-12(11)14(15)13(17)5-7-18-15/h4,6,10-12,14,16H,2-3,5,7-9H2,1H3/t10-,11-,12-,14-,15-/m0/s1
Calculated Properties
ALogP:
1.945 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002074
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Monacolins and Monacolin 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 |
|---|---|---|---|---|
| Antitumor | inhibition | PC-3 cells | inhibition | 10.3390/md15020046 Marine Drugs |