Summary

IMPPAT Phytochemical identifier: IMPHY004281

Phytochemical name: Guaiol

Synonymous chemical names:
champacol, guaiol, guaiol (tent.), guaiol*c

External chemical identifiers:
CID:227829, ChEMBL:CHEMBL226915, ChEBI:5552, ZINC:ZINC000001996067, FDASRS:I7WP008A91, SureChEMBL:SCHEMBL114056, MolPort-003-929-356

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Chemical structure information

SMILES:
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(O)(C)C

InChI:
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1

InChIKey:
TWVJWDMOZJXUID-SDDRHHMPSA-N

DeepSMILES:
C[C@H]CC[C@H]CC=C7CC[C@@H]5C)))))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2=C(CC1)CCC2

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.086

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Chemical structure download