Summary

IMPPAT Phytochemical identifier: IMPHY013283

Phytochemical name: Calpurmenine

Synonymous chemical names:
calpurmenine

External chemical identifiers:
CID:15939844, ZINC:ZINC000014919302

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Chemical structure information

SMILES:
O[C@H]1CCN2[C@@H]([C@@H]1O)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2

InChI:
InChI=1S/C15H24N2O3/c18-12-4-5-16-7-9-6-10(14(16)15(12)20)8-17-11(9)2-1-3-13(17)19/h9-12,14-15,18,20H,1-8H2/t9-,10-,11+,12-,14+,15+/m0/s1

InChIKey:
UTXHASMILNXHNR-MDFWMIKMSA-N

DeepSMILES:
O[C@H]CCN[C@@H][C@@H]6O))[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph/Node level:
OC1CCCC2C3CC(CN12)C1CCCCN1C3

Scaffold Graph level:
CC1CCCC2C3CC4CCCCC4C(C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Sparteine, lupanine, and related alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.615

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Chemical structure download