Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000845

Phytochemical name: beta-Oplopenone

Synonymous chemical names:
β- oplopenone, β-oplopenone, beta-oplopenone, beta-Oplopenone

External chemical identifiers:
CID:CID_14038847, ZINC:ZINC000034212910

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Chemical structure information

SMILES:
CC([C@@H]1CCC(=C)[C@H]2[C@H]1[C@H](CC2)C(=O)C)C

InChI:
InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13-,14+,15-/m0/s1

InChIKey:
YKWVCZPTAAKDIY-XQLPTFJDSA-N

DeepSMILES:
CC[C@@H]CCC=C)[C@H][C@H]6[C@H]CC5))C=O)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCC12

Scaffold Graph level:
CC1CCCC2CCCC12

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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: Oplopane sesquiterpenoids

NP-Likeness score: 2.654

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Chemical structure download