Summary

IMPPAT Phytochemical identifier: IMPHY004842

Phytochemical name: (1R,2R,9R,12R)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one

Synonymous chemical names:
albine

External chemical identifiers:
CID:442936

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Chemical structure information

SMILES:
C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2

InChI:
InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1

InChIKey:
QJVOZXGJOGJKPT-FMKGYKFTSA-N

DeepSMILES:
C=CC[C@H]NC[C@H]C[C@H]6[C@H]CC=O)C=CN6C%10

Functional groups:
C=CC, CN1C=CC(=O)CC1, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CN2CC3CNCC(C3)C2C1

Scaffold Graph/Node level:
OC1CCN2CC3CNCC(C3)C2C1

Scaffold Graph level:
CC1CCC2CC3CCCC(C3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Hydropyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 2.35

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Chemical structure download