Summary

IMPPAT Phytochemical identifier: IMPHY009512

Phytochemical name: 2-[(1R,3S,4S)-3-Isopropenyl-4-vinyl-4-methylcyclohexyl]-2-propene-1-ol

Synonymous chemical names:
(-)elema-1,3,11(13)-trien-12-ol

External chemical identifiers:
CID:11564800, ChEMBL:CHEMBL3314230, ZINC:ZINC000035822835, SureChEMBL:SCHEMBL14189188

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Chemical structure information

SMILES:
OCC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C

InChI:
InChI=1S/C15H24O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,13-14,16H,1-2,4,7-10H2,3,5H3/t13-,14+,15-/m1/s1

InChIKey:
KNLJFYVIVVSUNJ-QLFBSQMISA-N

DeepSMILES:
OCC=C)[C@@H]CC[C@@][C@@H]C6)C=C)C)))C)C=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Elemane sesquiterpenoids

NP-Likeness score: 3.252

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Chemical structure download