Summary

IMPPAT Phytochemical identifier: IMPHY000842

Phytochemical name: Fenugreekine

Synonymous chemical names:
fenugreekine

External chemical identifiers:
CID:444170, ChEMBL:CHEMBL1235132, ChEBI:172790, ZINC:ZINC000049771447

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Chemical structure information

SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1c1cccc(n1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O

InChI:
InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1

InChIKey:
LFERELMXERXKKQ-KMXXXSRASA-N

DeepSMILES:
O[C@@H][C@H]O)[C@H]O[C@H]5cccccn6)C=O)N)))))))))COP=O)OP=O)OC[C@H]O[C@H][C@@H][C@@H]5O))O))ncncc5ncnc6N)))))))))))))))O)))O

Functional groups:
CO, COC, COP(=O)(O)OP(=O)(O)OC, cC(N)=O, cN, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=[PH](OCC1CCC(c2ccccn2)O1)O[PH](=O)OCC1CCC(n2cnc3cncnc32)O1

Scaffold Graph/Node level:
OP(OCC1CCC(C2CCCCN2)O1)OP(O)OCC1CCC(N2CNC3CNCNC32)O1

Scaffold Graph level:
CC(CCC1CCC(C2CCCCC2)C1)CC(C)CCC1CCC(C2CCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Nucleosides, nucleotides, and analogues

ClassyFire Class: Purine nucleotides

ClassyFire Subclass: Purine nucleotide sugars

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Nucleosides

NP Classifier Class: Purine nucleos(t)ides

NP-Likeness score: 0.806

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Chemical structure download