Summary

IMPPAT Phytochemical identifier: IMPHY001353

Phytochemical name: 3-(But-2-yn-1-yl)-8-hydroxy-1H-2-benzopyran-1-one

Synonymous chemical names:
8-hydroxycapillarin, 8-oh-capillarin

External chemical identifiers:
CID:44575587, ChEMBL:CHEMBL451484

---

Chemical structure information

SMILES:
CC#CCc1cc2cccc(c2c(=O)o1)O

InChI:
InChI=1S/C13H10O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h4-5,7-8,14H,6H2,1H3

InChIKey:
GWACCTLVSACUOC-UHFFFAOYSA-N

DeepSMILES:
CC#CCcccccccc6c=O)o%10)))O

Functional groups:
CC#CC, c=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2ccccc12

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 1.507

---

Chemical structure download