Summary

IMPPAT Phytochemical identifier: IMPHY016780

Phytochemical name: Nootkatin

Synonymous chemical names:
nootkatin

External chemical identifiers:
CID:238797, ChEMBL:CHEMBL1700891, ZINC:ZINC000005458295, SureChEMBL:SCHEMBL13311346

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Chemical structure information

SMILES:
CC(=CCc1ccc(c(=O)cc1C(C)C)O)C

InChI:
InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17)

InChIKey:
MNMNTZYOZZLKSV-UHFFFAOYSA-N

DeepSMILES:
CC=CCccccc=O)cc7CC)C)))))O)))))))C

Functional groups:
CC=C(C)C, c=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccccc1

Scaffold Graph/Node level:
OC1CCCCCC1

Scaffold Graph level:
CC1CCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbon derivatives

ClassyFire Class: Tropones

ClassyFire Subclass: Tropolones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 1.576

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Chemical structure download