Summary

IMPPAT Phytochemical identifier: IMPHY009064

Phytochemical name: Pongapinone B

Synonymous chemical names:
pongapinone b

External chemical identifiers:
CID:127022, ChEMBL:CHEMBL455366

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C23H24O6/c1-13(2)5-7-15-19(25-3)11-21(26-4)22-16(24)10-18(29-23(15)22)14-6-8-17-20(9-14)28-12-27-17/h5-6,8-9,11,18H,7,10,12H2,1-4H3/t18-/m0/s1

InChIKey:
QNKSZZRDFRCBNL-SFHVURJKSA-N

DeepSMILES:
COcccOC))ccc6CC=CC)C)))))O[C@@H]CC6=O)))cccccc6)OCO5

Functional groups:
CC=C(C)C, c1cOCO1, cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc3c(c2)OCO3)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.694

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Chemical structure download