Summary

IMPPAT Phytochemical identifier: IMPHY012450

Phytochemical name: Calpaurine

Synonymous chemical names:
calpaurine

External chemical identifiers:
CID:190617

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Chemical structure information

SMILES:
OC1CC2C3CN4CCC(CC4C(C3)CN2C(=O)C1O)OC(=O)c1ccc[nH]1

InChI:
InChI=1S/C20H27N3O5/c24-17-8-16-11-6-12(10-23(16)19(26)18(17)25)15-7-13(3-5-22(15)9-11)28-20(27)14-2-1-4-21-14/h1-2,4,11-13,15-18,21,24-25H,3,5-10H2

InChIKey:
JCBFTVVDJBFDDD-UHFFFAOYSA-N

DeepSMILES:
OCCCCCNCCCCC6CC%10)CN%12C=O)C%16O))))))))OC=O)cccc[nH]5

Functional groups:
CC(=O)N(C)C, CN(C)C, CO, cC(=O)OC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1)c1ccc[nH]1

Scaffold Graph/Node level:
OC(OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1)C1CCCN1

Scaffold Graph level:
CC(CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1)C1CCCC1

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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: 1.04

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Chemical structure download