Summary

IMPPAT Phytochemical identifier: IMPHY009261

Phytochemical name: 2,3-Dihydro-5-hydroxy-2-phenyl-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one

Synonymous chemical names:
obovatin

External chemical identifiers:
CID:13940732

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Chemical structure information

SMILES:
O=C1CC(Oc2c1c(O)cc1c2C=CC(O1)(C)C)c1ccccc1

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

InChIKey:
VYVZELWVPQMZDE-UHFFFAOYSA-N

DeepSMILES:
O=CCCOcc6cO)ccc6C=CCO6)C)C)))))))))))cccccc6

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: 2.506

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Chemical structure download