Summary

IMPPAT Phytochemical identifier: IMPHY009293

Phytochemical name: praecansone B

Synonymous chemical names:
praecansone b

External chemical identifiers:
CID:10090306, ChEMBL:CHEMBL509929, ZINC:ZINC000100077247

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C(/c1ccccc1)O)OC

InChI:
InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-13,23H,1-4H3/b16-12-

InChIKey:
TUJSKSRZFNAELN-VBKFSLOCSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6))))))O)))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.645

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Chemical structure download