Summary

IMPPAT Phytochemical identifier: IMPHY001164

Phytochemical name: Patchoulenol

Synonymous chemical names:
patchoulenol

External chemical identifiers:
CID:101967152

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Chemical structure information

SMILES:
CC1=CCC2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O

InChI:
InChI=1S/C15H24O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h5,11-12,16H,6-9H2,1-4H3/t11-,12+,14+,15?/m1/s1

InChIKey:
RBPMMFMYABMTEJ-JNZNFYPTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCC2C(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: 2.721

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Chemical structure download