SCS-C001431
Asperfuranoid B
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic polyketides
Chemical Structure
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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
264.3 Da
Threshold ≤ 500
ALogP
1.47
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H20O4
Molecular Weight:
264.3200 Da
SMILES:
C=C[C@@H](O)c1ccc2c(c1CO)O[C@@H](C(C)(C)O)C2
InChIKey:
FZDUUBNBZKNAFZ-CHWSQXEVSA-N
InChI:
InChI=1S/C15H20O4/c1-4-12(17)10-6-5-9-7-13(15(2,3)18)19-14(9)11(10)8-16/h4-6,12-13,16-18H,1,7-8H2,2-3H3/t12-,13-/m1/s1
Calculated Properties
ALogP:
1.473 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001431
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 |