Summary

IMPPAT Phytochemical identifier: IMPHY014509

Phytochemical name: 13-Isobutyryloxylupanine

Synonymous chemical names:
13-isobutyryloxylupanine

External chemical identifiers:
CID:91749257

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Chemical structure information

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

InChI:
InChI=1S/C19H30N2O3/c1-12(2)19(23)24-15-6-7-20-10-13-8-14(17(20)9-15)11-21-16(13)4-3-5-18(21)22/h12-17H,3-11H2,1-2H3/t13-,14+,15?,16?,17-/m1/s1

InChIKey:
FOPGUSZPKIVDDA-RNONSGAXSA-N

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

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: 1.167

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Chemical structure download