Ginkgotoxin
PubChem CID: 76581
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| Compound Synonyms | Ginkgotoxin, 1464-33-1, 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol, 4'-O-methylpyridoxine, 4-Methoxypyridoxine, 4-Methoxymethylpyridoxine, 3-Pyridinemethanol, 5-hydroxy-4-(methoxymethyl)-6-methyl-, alpha(sup 4)-O-Methylpyridoxol, 3-HYDROXY-5-HYDROXYMETHYL-4-METHOXYMETHYL-2-METHYLPYRIDINE, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 4'-Methoxypyridoxine, 4-O-methoxypyridoxine, BSN7F3YJ95, DTXSID00163366, 5-(hydroxymethyl)-4-(methoxymethyl)-2-methyl-pyridin-3-ol, BRN 0150788, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 4-Methoxypyridoxine, 4'-Methoxypyridoxine, 4'-O-Methylpyridoxine, 5-Hydroxy-3-(hydroxymethyl)-4-(methoxymethyl)-6-methylpyridine, alpha4-O-Methylpyridoxol, GT0, 4en4, alpha4-O-Methylpyridoxol, UNII-BSN7F3YJ95, 5-21-05-00494 (Beilstein Handbook Reference), SCHEMBL9127650, Ginkgotoxin, analytical standard, CHEMBL1076875, DTXCID7085857, CHEBI:166575, SVINQHQHARVZFF-UHFFFAOYSA-N, .alpha.(sup 4)-O-Methylpyridoxol, 4-O-Methylpyridoxine (Ginkgotoxin), HY-N8157, AKOS006272520, MS-22979, DB-063662, CS-0140215, NS00094587, E88579, Q5563158, 3-Pyridinemethanol,5-hydroxy-4-(methoxymethyl)-6-methyl-, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | COCccCO))cncc6O))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridoxines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00764 |
| Iupac Name | 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol |
| Prediction Hob | 1.0 |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridoxines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13NO3 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVINQHQHARVZFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -0.576 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.46 |
| Synonyms | 3-Hydroxy-5-hydroxymethyl-4-methoxymethyl-2-methylpyridine, 4'-Methoxypyridoxine, 4-Methoxymethylpyridoxine, 4-Methoxypyridoxine, 4-O-Methoxypyridoxine, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 9ci, 4-Methoxymethylpyridoxine hydrochloride, 4-O-Methylpyridoxine, ginkgotoxin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, cO, cnc |
| Compound Name | Ginkgotoxin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 183.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 183.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 183.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1761218615384614 |
| Inchi | InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3 |
| Smiles | CC1=NC=C(C(=C1O)COC)CO |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyridoxines |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all