SCS-C001433
Penicisochroman A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic polyketides
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
Aspergillus sp. ZJ-68
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Zhanjiang Mangrove
DOI:
10.3390/md17080478
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.3 Da
Threshold ≤ 500
ALogP
2.99
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O4
Molecular Weight:
274.3100 Da
SMILES:
COC1(C)Cc2ccc3c(c2CO1)OC(=C(C)C)C3=O
InChIKey:
NGRZDIKBJVTCRQ-UHFFFAOYSA-N
InChI:
InChI=1S/C16H18O4/c1-9(2)14-13(17)11-6-5-10-7-16(3,18-4)19-8-12(10)15(11)20-14/h5-6H,7-8H2,1-4H3
Calculated Properties
ALogP:
2.991 lipophilicity
TPSA:
44.76 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4375 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001433
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
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 |
|---|---|---|---|---|
| Inactive / negative | — | — | inactive | 10.3390/md17080478 Marine Drugs |