Summary

IMPPAT Phytochemical identifier: IMPHY012669

Phytochemical name: 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 2,3-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-, (S)-

Synonymous chemical names:
pongachin

External chemical identifiers:
CID:155236, ChEMBL:CHEMBL2230140, ZINC:ZINC000000086470

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2c2c1C(=O)C[C@H](O2)c1ccccc1

InChI:
InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1

InChIKey:
ITOTUSMHIQFNHJ-INIZCTEOSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10C=O)C[C@H]O6)cccccc6

Functional groups:
cC(C)=O, cC=CC, 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: 2.291

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Chemical structure download