Summary

IMPPAT Phytochemical identifier: IMPHY010089

Phytochemical name: Calamenone

Synonymous chemical names:
calamenone

External chemical identifiers:
CID:91747434

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Chemical structure information

SMILES:
O[C@H]1C[C@@H]2C[C@@]31[C@H](C)CCC3C(C2=O)(C)C

InChI:
InChI=1S/C14H22O2/c1-8-4-5-10-13(2,3)12(16)9-6-11(15)14(8,10)7-9/h8-11,15H,4-7H2,1-3H3/t8-,9-,10?,11+,14-/m1/s1

InChIKey:
ZPXYQKMXCQAADS-URSAFCLMSA-N

DeepSMILES:
O[C@H]C[C@@H]C[C@]5[C@H]C)CCC5CC9=O))C)C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC23CCC1C3

Scaffold Graph/Node level:
OC1CC2CCCC23CCC1C3

Scaffold Graph level:
CC1CC2CCCC23CCC1C3

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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: Prezizaane sesquiterpenoids

NP-Likeness score: 3.139

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Chemical structure download