Benzocosanyl arachidate

  • GreenMolBD CID : 2837
  • Molecular Formula : C46H84O3
  • Molecular Weight : 685.175
  • Exact Molecular Mass : 684.642
  • InChI : InChI=1S/C46H84O3/c1-2-3-4-5-6-7-8-9-10-15-18-21-24-27-30-33-38-43-49-46(48)42-35-32-29-26-23-20-17-14-12-11-13-16-19-22-25-28-31-34-39-44-40-36-37-41-45(44)47/h36-37,40-41,47H,2-35,38-39,42-43H2,1H3
  • InChI Key : PKEFPWRFZPYEEP-UHFFFAOYSA-N
  • Isomeric SMILES : CCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCc1ccccc1O

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

1.2. Taxonomy Tree

1.3. Alternative Parent

Fatty alcohol esters; 1-hydroxy-4-unsubstituted benzenoids; 1-hydroxy-2-unsubstituted benzenoids; Benzene and substituted derivatives; Carboxylic acid esters; Monocarboxylic acids and derivatives; Organic oxides; Hydrocarbon derivatives; Carbonyl compounds;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Wax monoester skeleton; Fatty alcohol ester; 1-hydroxy-4-unsubstituted benzenoid; 1-hydroxy-2-unsubstituted benzenoid; Phenol; Monocyclic benzene moiety; Benzenoid; Carboxylic acid ester; Monocarboxylic acid or derivatives; Carboxylic acid derivative; Organooxygen compound; Organic oxide; Carbonyl group; Organic oxygen compound; Hydrocarbon derivative; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
15.5414 46.53 1 3 49 40 6 6 21.4656 877.086 754.628 0.684657

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-422.259547 2.3 -4.382 -8.99825 0.23486 4.617

4. Compound Reactivity

DLP nRFG nLMR
12 1 3

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 84.5748 156.425 0.885739 Moderate None None Degradable 5.38E-14 1.74E-6

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
No Yes No No Yes Yes Yes

7. Synonyms

Name
Benzocosanyl arachidate

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Benzocosanyl arachidate
Ichnocarpus frutescens Stem 1

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL