Summary

IMPPAT Phytochemical identifier: IMPHY000106

Phytochemical name: Cyclocumarol

Synonymous chemical names:
pyranocoumarin

External chemical identifiers:
CID:10606, ChEMBL:CHEMBL2104144, ChEBI:135368, FDASRS:725P8AW50M, SureChEMBL:SCHEMBL38087

---

Chemical structure information

SMILES:
COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O

InChI:
InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3

InChIKey:
ZGFASEKBKWVCGP-UHFFFAOYSA-N

DeepSMILES:
COCC)CCcccccc6))))))ccO6)cccccc6oc%10=O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2c1C(c1ccccc1)CCO2

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OCCC(C3CCCCC3)C12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCC(C3CCCCC3)C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.821

---

Chemical structure download