Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010560

Phytochemical name: Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl ester, (2R,3S)-

Synonymous chemical names:
heliovicine

External chemical identifiers:
CID:CID_155153, ZINC:ZINC000000113464, FDASRS:O1FR34Y6JP

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Chemical structure information

SMILES:
CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C

InChI:
InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15+/m0/s1

InChIKey:
BWQSLRZZOVFVHJ-PWNZVWSESA-N

DeepSMILES:
CC[C@]C=O)OC[C@@H]CCN[C@H]5CCC5)))))))))))[C@@H]O)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: 1.243

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Chemical structure download