Summary

IMPPAT Phytochemical identifier: IMPHY000025

Phytochemical name: Kessane

Synonymous chemical names:
kessane

External chemical identifiers:
CID:11310616, ZINC:ZINC000195872877

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)OC1(C)C

InChI:
InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-,15+/m1/s1

InChIKey:
QRVMFXFSGYDNJI-HVNMYJMUSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@@H]5C[C@H]CC[C@]7C)OC6C)C

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph/Node level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph level:
C1CC2CC3CCC(CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.207

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Chemical structure download