Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007809

Phytochemical name: Isoneobavachalcone

Synonymous chemical names:
Isoneobavachalcone, isoneobavachalcone

External chemical identifiers:
CID:CID_5318608, ZINC:ZINC000014612778, SureChEMBL:SCHEMBL16226404

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Chemical structure information

SMILES:
COc1cc(O)c(cc1C(=O)/C=C/c1ccc(cc1)O)C=O

InChI:
InChI=1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+

InChIKey:
BEHXEFBQMCUZNX-QPJJXVBHSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6))O))))))))))C=O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Cinnamylphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.777

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Chemical structure download