SCS-C006560
carneusone D
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzophenones
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 carneus GXIMD00543
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus carneus
South China Sea
DOI:
10.3390/md22020063
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
334.3 Da
Threshold ≤ 500
ALogP
1.76
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H14O8
Molecular Weight:
334.2800 Da
SMILES:
COc1c(O)cc(C(=O)O)c(C(=O)c2c(O)cc(C)cc2O)c1O
InChIKey:
GWEZYILOUXCZJL-UHFFFAOYSA-N
InChI:
InChI=1S/C16H14O8/c1-6-3-8(17)12(9(18)4-6)13(20)11-7(16(22)23)5-10(19)15(24-2)14(11)21/h3-5,17-19,21H,1-2H3,(H,22,23)
Calculated Properties
ALogP:
1.755 lipophilicity
TPSA:
144.52 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006560
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzophenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.