Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000618

Phytochemical name: beta-Terpineol

Synonymous chemical names:
z-beta-terpineol, cis-beta-terpineol, terpineol, beta, cis, beta-terpineol*, cis-β-terpineol, terpineol, beta-terpineol, (E)-beta-terpineol, cis- β -terpineol, β- terpineol, p -menth-8-en-1-ol, trans-beta-terpineol, terpineol, beta, trans-beta-Terpineol, β-terpineol, β-terpineol *, beta terpineol, beta-Terpineol

External chemical identifiers:
CID:CID_8748, ChEMBL:CHEMBL3184678, ChEBI:CHEBI:132899, ZINC:ZINC000002040990, SureChEMBL:SCHEMBL1245775

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Chemical structure information

SMILES:
CC(=C)C1CCC(CC1)(C)O

InChI:
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3

InChIKey:
RUJPNZNXGCHGID-UHFFFAOYSA-N

DeepSMILES:
CC=C)CCCCCC6))C)O

Functional groups:
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: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 2.266

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Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT