Summary

IMPPAT Phytochemical identifier: IMPHY003993

Phytochemical name: 6-(1,1-Dimethylallyl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-G]chromen-7-one

Synonymous chemical names:
chalepin, heliettin, rutamarin alcohol

External chemical identifiers:
CID:5287846, ChEMBL:CHEMBL1231470, ZINC:ZINC000000898293, FDASRS:V0632559OD, MolPort-001-741-243

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Chemical structure information

SMILES:
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(C)C

InChI:
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1

InChIKey:
JCDLLLXYAICSQV-INIZCTEOSA-N

DeepSMILES:
C=CCcccccC[C@H]Oc5cc9oc%13=O)))))))CO)C)C)))))))))C)C

Functional groups:
C=CC, CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC3

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Pyranocoumarins

NP-Likeness score: 2.231

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Chemical structure download