Summary

IMPPAT Phytochemical identifier: IMPHY011821

Phytochemical name: (1S,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

Synonymous chemical names:
1-epi-australine, 1-epiaustraline, epi-australine, 1-

External chemical identifiers:
CID:453575, SureChEMBL:SCHEMBL2438011

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Chemical structure information

SMILES:
OC[C@@H]1[C@@H](O)[C@H]([C@@H]2N1CC[C@@H]2O)O

InChI:
InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8+/m1/s1

InChIKey:
AIQMLBKBQCVDEY-UOLFYFMNSA-N

DeepSMILES:
OC[C@@H][C@@H]O)[C@H][C@@H]N5CC[C@@H]5O))))))O

Functional groups:
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: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 2.418

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Chemical structure download