Fenugreekine
PubChem CID: 444170
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| Compound Synonyms | Fenugreekine, CPAD, 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE, CHEMBL1235132, CHEBI:172790, DB04071, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate, NS00072613, Q27464323, [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 327.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(C2CCCCC2)C1)CC(C)CCC1CCC(C2CCC3CCCCC32)C1 |
| Np Classifier Class | Purine nucleos(t)ides |
| Deep Smiles | 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 |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Purine nucleotides |
| Description | Isolated from the seeds of Trigonella foenum-graecum (fenugreek). Fenugreekine is found in herbs and spices and fenugreek. |
| Scaffold Graph Node Level | OP(OCC1CCC(C2CCCCN2)O1)OP(O)OCC1CCC(N2CNC3CNCNC32)O1 |
| Classyfire Subclass | Purine nucleotide sugars |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate |
| Class | Purine nucleotides |
| Veber Rule | False |
| Classyfire Superclass | Nucleosides, nucleotides, and analogues |
| Xlogp | -5.9 |
| Superclass | Nucleosides, nucleotides, and analogues |
| Subclass | Purine nucleotide sugars |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H27N7O14P2 |
| Scaffold Graph Node Bond Level | O=[PH](OCC1CCC(c2ccccn2)O1)O[PH](=O)OCC1CCC(n2cnc3cncnc32)O1 |
| Inchi Key | LFERELMXERXKKQ-KMXXXSRASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | PAD, 6-[(2S,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyridine-2-carboximidate, fenugreekine |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, COP(=O)(O)OP(=O)(O)OC, cC(N)=O, cN, cn(c)C, cnc |
| Compound Name | Fenugreekine |
| Kingdom | Organic compounds |
| Exact Mass | 663.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 663.109 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 663.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| 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 |
| Smiles | C1=CC(=NC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Purine nucleotide sugars |
| Np Classifier Superclass | Nucleosides |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all