SCS-C005043
2,4-dihydroxy-6-(4-methoxy-2-oxopentyl)-3-methylbenzaldehyde
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 versicolor
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
DOI:
10.1016/j.bmcl.2017.01.032
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
266.3 Da
Threshold ≤ 500
ALogP
1.76
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:
C14H18O5
Molecular Weight:
266.2930 Da
SMILES:
COC(C)CC(=O)Cc1cc(O)c(C)c(O)c1C=O
InChIKey:
KSJMHFRWPGIZCR-UHFFFAOYSA-N
InChI:
InChI=1S/C14H18O5/c1-8(19-3)4-11(16)5-10-6-13(17)9(2)14(18)12(10)7-15/h6-8,17-18H,4-5H2,1-3H3
Calculated Properties
ALogP:
1.755 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005043
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
No bioactivity data available for this compound.