Summary

IMPPAT Phytochemical identifier: IMPHY016045

Phytochemical name: trans-Sobrerol

Synonymous chemical names:
trans-sobrerol

External chemical identifiers:
CID:854498, ChEMBL:CHEMBL2374961, ZINC:ZINC000000407097, FDASRS:AI0NX02O35, SureChEMBL:SCHEMBL19834

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Chemical structure information

SMILES:
CC1=CC[C@H](C[C@@H]1O)C(O)(C)C

InChI:
InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m1/s1

InChIKey:
OMDMTHRBGUBUCO-BDAKNGLRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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

NP-Likeness score: 2.805

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Chemical structure download