Summary

IMPPAT Phytochemical identifier: IMPHY014730

Phytochemical name: 13-Trans-cinnamoyloxylupanine

Synonymous chemical names:
13-trans-cinnamoyloxylupanine

External chemical identifiers:
CID:91748137

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Chemical structure information

SMILES:
O=C(OC1CCN2[C@H](C1)C1CC(C2)[C@H]2N(C1)C(=O)CCC2)/C=C/c1ccccc1

InChI:
InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9+/t18?,19?,20?,21-,22+/m0/s1

InChIKey:
PUFYZCKVLOYPHL-MJPSBLOZSA-N

DeepSMILES:
O=COCCCN[C@H]C6)CCCC6)[C@H]NC6)C=O)CCC6)))))))))))))))/C=C/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1

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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: 0.969

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Chemical structure download