Summary

IMPPAT Phytochemical identifier: IMPHY013867

Phytochemical name: 7-Deoxycastanospermine

Synonymous chemical names:
7-deoxy-6-epi-castanospermine, 7-deoxy-6-epicastanospermine

External chemical identifiers:
CID:125391, ChEMBL:CHEMBL500898

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Chemical structure information

SMILES:
O[C@H]1C[C@H](O)[C@@H]2N(C1)CC[C@@H]2O

InChI:
InChI=1S/C8H15NO3/c10-5-3-7(12)8-6(11)1-2-9(8)4-5/h5-8,10-12H,1-4H2/t5-,6-,7-,8+/m0/s1

InChIKey:
CTNHKDHQKRJTIU-DKXJUACHSA-N

DeepSMILES:
O[C@H]C[C@H]O)[C@@H]NC6)CC[C@@H]5O

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: 1.867

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Chemical structure download