Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018281

Phytochemical name: 3-iso-Thujopsanone

Synonymous chemical names:
3-iso-Thujopsanone

External chemical identifiers:
CID:CID_13893400

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Chemical structure information

SMILES:
O=C1C[C@]2(C)CCCC([C@@]32[C@H]([C@H]1C)C3)(C)C

InChI:
InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11+,14+,15+/m1/s1

InChIKey:
LFWRAJWJODKLTN-PKIAMQTDSA-N

DeepSMILES:
O=CC[C@]C)CCCC[C@]6[C@H][C@H]%10C))C3)))C)C

Functional groups:
CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC23CC3C1

Scaffold Graph/Node level:
OC1CC2CCCCC23CC3C1

Scaffold Graph level:
CC1CC2CCCCC23CC3C1

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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: Thujopsane sesquiterpenoids

NP-Likeness score: 2.385

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Chemical structure download