Summary

IMPPAT Phytochemical identifier: IMPHY002247

Phytochemical name: (1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one

Synonymous chemical names:
dioscorine

External chemical identifiers:
CID:101289683, ZINC:ZINC000002027175

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Chemical structure information

SMILES:
CC1=CC(=O)O[C@]2(C1)C[C@H]1CC[C@@H]2CN1C

InChI:
InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13-/m1/s1

InChIKey:
YBQKKTNDAXVYGX-NQBHXWOUSA-N

DeepSMILES:
CC=CC=O)O[C@]C6)C[C@H]CC[C@@H]6CN6C

Functional groups:
CC1=CC(=O)OCC1, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2(CC3CCC2CN3)O1

Scaffold Graph/Node level:
OC1CCCC2(CC3CCC2CN3)O1

Scaffold Graph level:
CC1CCCC2(C1)CC1CCC2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azaspirodecane derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 2.3

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Chemical structure download