Summary
IMPPAT Phytochemical identifier: IMPHY014508
Phytochemical name: 13-Cis-cinnamoyloxylupanine
Synonymous chemical names:13-cis-cinnamoyloxylupanine
External chemical identifiers:CID:91748135
Chemical structure information
SMILES:
O=C(OC1CCN2[C@H](C1)C1CC(C2)[C@H]2N(C1)C(=O)CCC2)/C=Cc1ccccc1InChI:
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/s1InChIKey:
PUFYZCKVLOYPHL-CILGEJBISA-NDeepSMILES:
O=COCCCN[C@H]C6)CCCC6)[C@H]NC6)C=O)CCC6)))))))))))))))/C=Ccccccc6Functional groups:
CC(=O)N(C)C, CN(C)C, c/C=CC(=O)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire 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
Chemical structure download