Summary

IMPPAT Phytochemical identifier: IMPHY010194

Phytochemical name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

Synonymous chemical names:
citflavanone

External chemical identifiers:
CID:14187086, ZINC:ZINC000013397610

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2O)(C)C

InChI:
InChI=1S/C20H18O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-8,10,16,21,23H,9H2,1-2H3/t16-/m0/s1

InChIKey:
JTJIFFUHXHGAOQ-INIZCTEOSA-N

DeepSMILES:
Occcccc6))[C@@H]CC=O)ccO6)cC=CCOc6cc%10O)))))C)C

Functional groups:
cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.606

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Chemical structure download