Summary

IMPPAT Phytochemical identifier: IMPHY009374

Phytochemical name: (-)-Isolonchocarpin

Synonymous chemical names:
(-) isolonchocarpin, (-)-isolonchocarpene, (-)-isolonchocarpin, (-)isolonchocarpin, isolonchocarpin

External chemical identifiers:
CID:12311091, ChEMBL:CHEMBL3401061

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Chemical structure information

SMILES:
O=C1CC(Oc2c1ccc1c2C=CC(O1)(C)C)c1ccccc1

InChI:
InChI=1S/C20H18O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3

InChIKey:
GJRSGESHUAFWMY-UHFFFAOYSA-N

DeepSMILES:
O=CCCOcc6cccc6C=CCO6)C)C)))))))))))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.117

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Chemical structure download