SCS-C002423
Asperflavin
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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. EGF15-0-3
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
Acta Scientiarum Naturalium Universitatis Sunyatseni, 2022, 61(4):70-78.
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.3 Da
Threshold ≤ 500
ALogP
2.14
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H16O5
Molecular Weight:
288.2900 Da
SMILES:
COc1cc(O)cc2cc3c(c(O)c12)C(=O)C[C@@](C)(O)C3
InChIKey:
WCRDTBIKDNWXLR-INIZCTEOSA-N
InChI:
InChI=1S/C16H16O5/c1-16(20)6-9-3-8-4-10(17)5-12(21-2)14(8)15(19)13(9)11(18)7-16/h3-5,17,19-20H,6-7H2,1-2H3/t16-/m0/s1
Calculated Properties
ALogP:
2.139 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002423
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
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_percent | Gefitinib-resistant cell line H1975/GR | 45.68 % | — |