Gentianine
PubChem CID: 354616
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| Compound Synonyms | Gentianine, 439-89-4, Gentiannine, 5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one, UNII-C2PD310UXB, C2PD310UXB, 5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one, NSC-606848, BRN 0137011, CHEBI:28981, 4-27-00-02817 (Beilstein Handbook Reference), NSC606848, 4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone, 1H-Pyrano(3,4-c)pyridin-1-one, 5-ethenyl-3,4-dihydro-, 1H-Pyrano[3,4-c]pyridin-1-one, 5-ethenyl-3,4-dihydro-, Nicotinic acid, 4-(2-hydroxyethyl)-5-vinyl-, gamma-lactone, 1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-5-vinyl-, 5-Ethenyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one, 5-VINYL-3,4-DIHYDROPYRANO(3,4-C)PYRIDIN-1-ONE, Gencianina, GENTIANINE [MI], C06525, 5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one, SCHEMBL2216852, CHEMBL4753058, DTXSID00963141, HY-N6039, BBL036668, STL559047, AKOS005266580, DA-63738, PD127696, VS-13618, CS-0032220, G12658, From Schultesia guianensis malme (Mata-Zombando), 5-vinyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one, Q27104004, NICOTINIC ACID, 4-(2-HYDROXYETHYL)-5-VINYL-, delta-LACTONE, NICOTINIC ACID, 4-(2-HYDROXYETHYL)-5-VINYL-, .DELTA.-LACTONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Pyridine alkaloids, Terpenoid alkaloids |
| Deep Smiles | C=Cccnccc6CCOC6=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyranopyridines |
| Description | Gentianine, also known as 4-(2-hydroxyethyl)-5-vinylnicotinate g-lactone, is a member of the class of compounds known as pyranopyridines. Pyranopyridines are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring. Gentianine is soluble (in water) and a strong basic compound (based on its pKa). Gentianine is a bitter tasting compound found in fenugreek, which makes gentianine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OCCC2CCNCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one |
| Prediction Hob | 1.0 |
| Class | Pyranopyridines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO2 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccncc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFNZYFAJQPLJFI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.178 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.083 |
| Synonyms | 4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone, 5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one, From schultesia guianensis malme (mata-zombando), Gencianina, Gentianine, 4-(2-Hydroxyethyl)-5-vinylnicotinic acid gamma-lactone, 4-(2-Hydroxyethyl)-5-vinylnicotinate g-lactone, 4-(2-Hydroxyethyl)-5-vinylnicotinate gamma-lactone, 4-(2-Hydroxyethyl)-5-vinylnicotinate γ-lactone, 4-(2-Hydroxyethyl)-5-vinylnicotinic acid g-lactone, 4-(2-Hydroxyethyl)-5-vinylnicotinic acid γ-lactone, 5-Ethenyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one, gentianine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cC=C, cnc |
| Compound Name | Gentianine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 175.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.152997861538461 |
| Inchi | InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 |
| Smiles | C=CC1=CN=CC2=C1CCOC2=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranopyridines |
| Np Classifier Superclass | Nicotinic acid alkaloids, Pseudoalkaloids |
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FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
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