Summary

IMPPAT Phytochemical identifier: IMPHY006363

Phytochemical name: trans-13-Cinnamoyloxylupanine

Synonymous chemical names:
trans-13-cinnamoyloxylupanine

External chemical identifiers:
CID:6427219

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Chemical structure information

SMILES:
O=C(OC1N2CCCC[C@H]2C2CC1[C@H]1CCCC(=O)N1C2)/C=C/c1ccccc1

InChI:
InChI=1S/C24H30N2O3/c27-22-11-6-10-21-19-15-18(16-26(21)22)20-9-4-5-14-25(20)24(19)29-23(28)13-12-17-7-2-1-3-8-17/h1-3,7-8,12-13,18-21,24H,4-6,9-11,14-16H2/b13-12+/t18?,19?,20-,21+,24?/m0/s1

InChIKey:
MFZPBYKYOUMGKA-RUKNOJSZSA-N

DeepSMILES:
O=COCNCCCC[C@H]6CCC%10[C@H]CCCC=O)N6C%10))))))))))))))))))/C=C/cccccc6

Functional groups:
CC(=O)N(C)C, c/C=C/C(=O)OC(C)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C2CC(CN3C(=O)CCCC23)C2CCCCN21

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C2CC(CN3C(O)CCCC23)C2CCCCN21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C2CCCCC2C2CC3C(C)CCCC3C1C2

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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: 0.811

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Chemical structure download