SCS-C002801
3,2-O-methyl-9-dehydroxyeurotinone
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsidones
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 ruber
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ruber
Hainan Island
DOI:
10.4014/jmb.0805.342
· Journal of Microbiology and Biotechnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.3 Da
Threshold ≤ 500
ALogP
2.54
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:
C16H14O5
Molecular Weight:
286.2830 Da
SMILES:
COc1cc(O)cc2c1OC(=O)c1c(O)cc(C)cc1C2
InChIKey:
KVCDHVQUMGORFP-UHFFFAOYSA-N
InChI:
InChI=1S/C16H14O5/c1-8-3-9-5-10-6-11(17)7-13(20-2)15(10)21-16(19)14(9)12(18)4-8/h3-4,6-7,17-18H,5H2,1-2H3
Calculated Properties
ALogP:
2.538 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002801
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsidones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.