Summary

IMPPAT Phytochemical identifier: IMPHY001504

Phytochemical name: Tephrinone

Synonymous chemical names:
tephrinone

External chemical identifiers:
CID:156589, ChEMBL:CHEMBL1089227

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1CC=C(C)C)OC(CC2=O)c1ccccc1

InChI:
InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3

InChIKey:
NISHDQWTPMJBJI-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CC=CC)C)))))OCCC6=O)))cccccc6

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: 2.025

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Chemical structure download