SCS-C001432
Asperfuranoid C
Pathway: Polyketides
Superclass: 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
260.3 Da
Threshold ≤ 500
ALogP
2.29
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H16O4
Molecular Weight:
260.2800 Da
SMILES:
CC1=Cc2ccc3c(c2CO1)O[C@@H](C(C)(C)O)C3=O
InChIKey:
PLSQTUJEPJYODJ-CQSZACIVSA-N
InChI:
InChI=1S/C15H16O4/c1-8-6-9-4-5-10-12(16)14(15(2,3)17)19-13(10)11(9)7-18-8/h4-6,14,17H,7H2,1-3H3/t14-/m1/s1
Calculated Properties
ALogP:
2.292 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001432
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
N/A
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 |