Summary

IMPPAT Phytochemical identifier: IMPHY010114

Phytochemical name: Castanospermine

Synonymous chemical names:
castanospermine

External chemical identifiers:
CID:54445, ChEMBL:CHEMBL311226, ChEBI:27860, ZINC:ZINC000003775177, FDASRS:Q0I3184XM7, SureChEMBL:SCHEMBL61040, MolPort-003-845-673

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2

InChI:
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

InChIKey:
JDVVGAQPNNXQDW-TVNFTVLESA-N

DeepSMILES:
O[C@@H][C@@H]O)CN[C@@H][C@H]6O))[C@@H]O)CC5

Functional groups:
CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCN2CCCC2C1

Scaffold Graph/Node level:
C1CCN2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 1.843

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Chemical structure download