Summary

IMPPAT Phytochemical identifier: IMPHY016850

Phytochemical name: Selina-3,11-dien-9-one

Synonymous chemical names:
selina-3,11-dien-9-one

External chemical identifiers:
CID:6431308

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Chemical structure information

SMILES:
CC1=CCC[C@]2(C1C[C@@H](CC2=O)C(=C)C)C

InChI:
InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)14(16)9-12/h6,12-13H,1,5,7-9H2,2-4H3/t12-,13?,15-/m0/s1

InChIKey:
NCURUZQWQGIRTM-YOYPFHDYSA-N

DeepSMILES:
CC=CCC[C@]C6C[C@@H]CC6=O)))C=C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C=CCCC12

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.077

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Chemical structure download