Summary

IMPPAT Phytochemical identifier: IMPHY003181

Phytochemical name: 6,7-Diepicastanospermine

Synonymous chemical names:
6,7-diepicastanospermine, epicastanospermine, 6-

External chemical identifiers:
CID:24916955

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)C[NH+]2[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/p+1/t4-,5-,6+,7+,8+/m0/s1

InChIKey:
JDVVGAQPNNXQDW-TVNFTVLESA-O

DeepSMILES:
O[C@@H][C@@H]O)C[NH+][C@@H][C@H]6O))[C@@H]O)CC5

Functional groups:
CO, C[NH+](C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC[NH+]2CCCC2C1

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: 0.844

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Chemical structure download