SCS-C002513
diisobutyl phthalate
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
ZJG1 actinomycete
(symbiotic actinomycete)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
NA
Family
NA
Genus
ZJG
Species
ZJG1 actinomycete
Xuwen Coral Reef
Master's thesis, Guangdong Pharmaceutical University, 2012.
Drug-likeness (Lipinski Ro5)
Molecular Weight
278.3 Da
Threshold ≤ 500
ALogP
3.31
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H22O4
Molecular Weight:
278.3400 Da
SMILES:
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
InChIKey:
MGWAVDBGNNKXQV-UHFFFAOYSA-N
InChI:
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
Calculated Properties
ALogP:
3.312 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002513
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Inactive / negative | — | — | no activity | — |