Summary

IMPPAT Phytochemical identifier: IMPHY011820

Phytochemical name: 3-(Hydroxymethyl)-1,2,7-trihydroxypyrrolizidine

Synonymous chemical names:
7,7a-diepialexine, 7,7a-diepialexine[(1r,2r,3r,7r,7ar)-3-hydroxymethyl-1,2,7-trihydroxy-pyrrolizidine]

External chemical identifiers:
CID:72360, ChEMBL:CHEMBL469429, SureChEMBL:SCHEMBL2433855

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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-FMDGEEDCSA-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