Summary

IMPPAT Phytochemical identifier: IMPHY004142

Phytochemical name: Supinine

Synonymous chemical names:
supinine

External chemical identifiers:
CID:108053, ChEBI:9361, FDASRS:W11Q632E7K

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Chemical structure information

SMILES:
CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@H](O)C)O)C

InChI:
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1

InChIKey:
DRVWTOSBCBKXOR-ZLDLUXBVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.552

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Chemical structure download