SCS-C006699
4-(hydroxy(4-hydroxyphenyl)methoxy)benzaldehyde
Pathway: Shikimates and Phenylpropanoids
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:
10.3390/md23110429
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.2 Da
Threshold ≤ 500
ALogP
2.27
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H12O4
Molecular Weight:
244.2460 Da
SMILES:
O=Cc1ccc(OC(O)c2ccc(O)cc2)cc1
InChIKey:
PASDVZWTXFYWEU-UHFFFAOYSA-N
InChI:
InChI=1S/C14H12O4/c15-9-10-1-7-13(8-2-10)18-14(17)11-3-5-12(16)6-4-11/h1-9,14,16-17H
Calculated Properties
ALogP:
2.275 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.0714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006699
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.