Summary

IMPPAT Phytochemical identifier: IMPHY011969

Phytochemical name: Isopatchoulenone

Synonymous chemical names:
isopatchoulenone

External chemical identifiers:
CID:12308616

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Chemical structure information

SMILES:
O=C1C[C@@]23C(=C1C)C[C@@H](C3(C)C)CC[C@H]2C

InChI:
InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11+,15+/m1/s1

InChIKey:
GIGKXOAUYMWORB-VPJDZLOFSA-N

DeepSMILES:
O=CC[C@]C=C5C))C[C@@H]C5C)C))CC[C@H]7C

Functional groups:
CC1=C(C)C(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3CCCC2(C1)C3

Scaffold Graph/Node level:
OC1CC2CC3CCCC2(C1)C3

Scaffold Graph level:
CC1CC2CC3CCCC2(C1)C3

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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: Patchoulane sesquiterpenoids

NP-Likeness score: 3.287

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Chemical structure download