Summary

IMPPAT Phytochemical identifier: IMPHY005385

Phytochemical name: Retusamine

Synonymous chemical names:
retusamine

External chemical identifiers:
CID:165551

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Chemical structure information

SMILES:
CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C

InChI:
InChI=1S/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1

InChIKey:
ZNDNHSZHGPQSBN-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCC[N+]C5O)C=CC5))COC=O)CC%14C))OC%15=O)))C)))))))C

Functional groups:
CC1=CC[N+](C)(C)C1(C)O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2=CC[NH+]3CCC(OC(=O)C4CC1OC4=O)C23

Scaffold Graph/Node level:
OC1OCC2CCN3CCC(OC(O)C4CC1OC4O)C23

Scaffold Graph level:
CC1CCC2CCC3CCC(CC(C)C4CC1CC4C)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.629

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Chemical structure download