Summary

IMPPAT Phytochemical identifier: IMPHY000061

Phytochemical name: Patchouli alcohol

Synonymous chemical names:
(=patchoulol), (r)patchouli alcohol, patchoulanol, patchoule alcohol, patchouli alcohol, patchouli alcohol-, patchouli alcohol=patchoulol, patchoulol

External chemical identifiers:
CID:10955174, ChEMBL:CHEMBL4588682, ChEBI:7940, ZINC:ZINC000014984468, FDASRS:HHH8CPR1M2, SureChEMBL:SCHEMBL108115, MolPort-019-879-469

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Chemical structure information

SMILES:
C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O

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

InChIKey:
GGHMUJBZYLPWFD-CUZKYEQNSA-N

DeepSMILES:
C[C@H]CC[C@@][C@@][C@H]6C[C@H]C6C)C))CC6)))))C))O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCC2C(C1)C3

Scaffold Graph/Node level:
C1CC2CC3CCC2C(C1)C3

Scaffold Graph level:
C1CC2CC3CCC2C(C1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Patchoulane sesquiterpenoids

NP-Likeness score: 2.741

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Chemical structure download