Summary

IMPPAT Phytochemical identifier: IMPHY005764

Phytochemical name: Isobavachin

Synonymous chemical names:
isobavachin

External chemical identifiers:
CID:193679, ChEMBL:CHEMBL491534, ZINC:ZINC000005430816, MolPort-006-668-563

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)C

InChI:
InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1

InChIKey:
KYFBXCHUXFKMGQ-IBGZPJMESA-N

DeepSMILES:
CC=CCccO)cccc6O[C@@H]CC6=O)))cccccc6))O)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)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: 2

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Chemical structure download