Summary

IMPPAT Phytochemical identifier: IMPHY014510

Phytochemical name: 13-Isovaleroyloxylupanine

Synonymous chemical names:
13-isovaleroyloxylupanine

External chemical identifiers:
CID:91749258

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Chemical structure information

SMILES:
CC(CC(=O)OC1CCN2[C@H](C1)[C@H]1C[C@H](C2)C2N(C1)C(=O)CCC2)C

InChI:
InChI=1S/C20H32N2O3/c1-13(2)8-20(24)25-16-6-7-21-11-14-9-15(18(21)10-16)12-22-17(14)4-3-5-19(22)23/h13-18H,3-12H2,1-2H3/t14-,15+,16?,17?,18-/m1/s1

InChIKey:
VFLZLHQEIKPJCQ-YFVGIKETSA-N

DeepSMILES:
CCCC=O)OCCCN[C@H]C6)[C@H]C[C@H]C6)CNC6)C=O)CCC6)))))))))))))))))C

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

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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: 1.126

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Chemical structure download