SCS-C004786
4-hydroxyphenethyl methyl succinate
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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
Penicillium griseofulvum
(mangrove)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium griseofulvum
South China Sea
DOI:
10.1080/10286020903219923
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
1.43
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16O5
Molecular Weight:
252.2660 Da
SMILES:
COC(=O)CCC(=O)OCCc1ccc(O)cc1
InChIKey:
AXNCCFQJNILZTB-UHFFFAOYSA-N
InChI:
InChI=1S/C13H16O5/c1-17-12(15)6-7-13(16)18-9-8-10-2-4-11(14)5-3-10/h2-5,14H,6-9H2,1H3
Calculated Properties
ALogP:
1.431 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3846 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004786
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.