Summary

IMPPAT Phytochemical identifier: IMPHY009425

Phytochemical name: Virgiline

Synonymous chemical names:
virgiline

External chemical identifiers:
CID:12444870, ZINC:ZINC000238755841

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Chemical structure information

SMILES:
O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1=O)CCCC2

InChI:
InChI=1S/C15H24N2O2/c18-11-4-6-16-9-10-7-12(14(16)8-11)15(19)17-5-2-1-3-13(10)17/h10-14,18H,1-9H2/t10-,11-,12+,13+,14-/m0/s1

InChIKey:
UGCQEPKCDSOOAO-QNSTZXKLSA-N

DeepSMILES:
O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6=O))CCCC6

Functional groups:
CN(C)C, CN(C)C(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2CC(CN3CCCCC23)C2CCCCN12

Scaffold Graph/Node level:
OC1C2CC(CN3CCCCC23)C2CCCCN12

Scaffold Graph level:
CC1C2CCCCC2C2CC3CCCCC3C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Sparteine, lupanine, and related alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.468

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Chemical structure download