Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001524

Phytochemical name: Salsolene ketone

Synonymous chemical names:
salsolene ketone

External chemical identifiers:
CID:CID_91747485

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Chemical structure information

SMILES:
CC1=CC2CC(C(=O)CC1)CC[C@@H]2C(C)C

InChI:
InChI=1S/C15H24O/c1-10(2)14-6-5-12-9-13(14)8-11(3)4-7-15(12)16/h8,10,12-14H,4-7,9H2,1-3H3/b11-8-/t12?,13?,14-/m1/s1

InChIKey:
MGLWWZNRAQRXLJ-AZMIWKSBSA-N

DeepSMILES:
CC=CCCCC=O)CC8)))CC[C@@H]6CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC=CC2CCCC1C2

Scaffold Graph/Node level:
OC1CCCCC2CCCC1C2

Scaffold Graph level:
CC1CCCCC2CCCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.526

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Chemical structure download