SCS-C004212
ethyl 24-dihydroxy-6-(8-oxononyl)benzoate
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Shikimic acids and derivatives | Simple phenolic acids
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
Lasiodiplodia sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Lasiodiplodia
Species
NA
Gaoqiao Mangrove
DOI:
10.1080/14786419.2016.1239096
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.4 Da
Threshold ≤ 500
ALogP
3.75
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:
C18H26O5
Molecular Weight:
322.4000 Da
SMILES:
CCOC(=O)c1c(O)cc(O)cc1CCCCCCCC(C)=O
InChIKey:
AQVKNNMLIURTTI-UHFFFAOYSA-N
InChI:
InChI=1S/C18H26O5/c1-3-23-18(22)17-14(11-15(20)12-16(17)21)10-8-6-4-5-7-9-13(2)19/h11-12,20-21H,3-10H2,1-2H3
Calculated Properties
ALogP:
3.747 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
10
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004212
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Shikimic acids and derivatives
Simple phenolic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.