Summary

IMPPAT Phytochemical identifier: IMPHY003204

Phytochemical name: Capillene

Synonymous chemical names:
agropyrene, capillene

External chemical identifiers:
CID:3083613, ChEMBL:CHEMBL4470219, ChEBI:80802, ZINC:ZINC000056874285

---

Chemical structure information

SMILES:
CC#CC#CCc1ccccc1

InChI:
InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3

InChIKey:
WXQYRBLGGSLJHA-UHFFFAOYSA-N

DeepSMILES:
CC#CC#CCcccccc6

Functional groups:
CC#CC#CC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 1.267

---

Chemical structure download