Summary

IMPPAT Phytochemical identifier: IMPHY017276

Phytochemical name: 7-Prenyloxycoumarin

Synonymous chemical names:
7-(3-methyl-2-butenyloxy) coumarin

External chemical identifiers:
CID:320362, ChEMBL:CHEMBL156692, ZINC:ZINC000000388776, SureChEMBL:SCHEMBL4898255, MolPort-001-799-661

---

Chemical structure information

SMILES:
CC(=CCOc1ccc2c(c1)oc(=O)cc2)C

InChI:
InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3

InChIKey:
SMHJTSOVVRGDEO-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccccc6)oc=O)cc6))))))))))))C

Functional groups:
CC=C(C)C, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.93

---

Chemical structure download