Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000682

Phytochemical name: Elemol

Synonymous chemical names:
2-[(1R,3R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol, elemol**, elemol, α-elemol, alpha-elemol, Elemol, elemol*, alpha-Elemol

External chemical identifiers:
CID:CID_92138, CID:CID_6429032, CID:CID_20057139, ChEMBL:CHEMBL2287241, ChEBI:CHEBI:141221, ZINC:ZINC000005158354, FDASRS:L92AJ7G06I, SureChEMBL:SCHEMBL310097

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Chemical structure information

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

InChI:
InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1

InChIKey:
GFJIQNADMLPFOW-VNHYZAJKSA-N

DeepSMILES:
C=C[C@]C)CC[C@H]C[C@H]6C=C)C))))CO)C)C

Functional groups:
C=CC, C=C(C)C, 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: 3.031

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Chemical structure download