Summary

IMPPAT Phytochemical identifier: IMPHY001491

Phytochemical name: Khusiol

Synonymous chemical names:
khusiol

External chemical identifiers:
CID:15161428, ZINC:ZINC000034490798, SureChEMBL:SCHEMBL5066801

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Chemical structure information

SMILES:
C[C@H]1CC[C@H]2[C@@]31CC[C@]([C@@H](C3)O)(C2(C)C)C

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

InChIKey:
CSTOJISGDOIIDQ-PRSHDEELSA-N

DeepSMILES:
C[C@H]CC[C@H][C@]5CC[C@][C@@H]C6)O))C6C)C))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCC2(C1)CC3

Scaffold Graph/Node level:
C1CC2CC3CCC2(C1)CC3

Scaffold Graph level:
C1CC2CC3CCC2(C1)CC3

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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: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.155

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Chemical structure download