Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010558

Phytochemical name: Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester

Synonymous chemical names:
Curassavine, curassavine

External chemical identifiers:
CID:CID_155104

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Chemical structure information

SMILES:
CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C

InChI:
InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3

InChIKey:
VBLBKKUAYMFOAG-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OCCCCNC5CCC5)))))))))))CO)C))O))C

Functional groups:
COC(C)=O, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.049

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Chemical structure download