Summary

IMPPAT Phytochemical identifier: IMPHY012904

Phytochemical name: 13-Angeloyloxylupanine

Synonymous chemical names:
13-angeloyloxylupanine

External chemical identifiers:
CID:6427211

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Chemical structure information

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

InChI:
InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-19-15-11-14(16-7-4-5-10-21(16)19)12-22-17(15)8-6-9-18(22)23/h3,14-17,19H,4-12H2,1-2H3/b13-3-/t14?,15?,16-,17+,19?/m0/s1

InChIKey:
ZCUSRGNNIWPAKJ-QTEIMWBUSA-N

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

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

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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: 1.435

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Chemical structure download