Summary

IMPPAT Phytochemical identifier: IMPHY001932

Phytochemical name: Epibubbialine

Synonymous chemical names:
epibubbialine

External chemical identifiers:
CID:11830997

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Chemical structure information

SMILES:
O=C1C=C2[C@]3(O1)C[C@H]([C@H](C2)N1[C@H]3CCC1)O

InChI:
InChI=1S/C12H15NO3/c14-9-6-12-7(5-11(15)16-12)4-8(9)13-3-1-2-10(12)13/h5,8-10,14H,1-4,6H2/t8-,9+,10-,12+/m0/s1

InChIKey:
LXHGRIAYJAHNHR-MIZYBKAJSA-N

DeepSMILES:
O=CC=C[C@]O5)C[C@H][C@H]C6)N[C@H]6CCC5))))))O

Functional groups:
CC1=CC(=O)OC1, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3CCC2(O1)C1CCCN31

Scaffold Graph/Node level:
OC1CC2CC3CCC2(O1)C1CCCN31

Scaffold Graph level:
CC1CC2CC3CCC2(C1)C1CCCC31

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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: Quinolizidine alkaloids

NP-Likeness score: 2.796

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Chemical structure download