SCS-C002424
8-O-methyl ether-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
302.3 Da
Threshold ≤ 500
ALogP
2.44
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H18O5
Molecular Weight:
302.3200 Da
SMILES:
COc1cc(OC)c2c(O)c3c(cc2c1)CC(C)(O)CC3=O
InChIKey:
SNXBVENZIZULGD-UHFFFAOYSA-N
InChI:
InChI=1S/C17H18O5/c1-17(20)7-10-4-9-5-11(21-2)6-13(22-3)15(9)16(19)14(10)12(18)8-17/h4-6,19-20H,7-8H2,1-3H3
Calculated Properties
ALogP:
2.442 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3529 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002424
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
No bioactivity data available for this compound.