Gentiatibetine
PubChem CID: 5317559
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| Compound Synonyms | Gentiatibetine, Gentiotibetine, 26005-36-7, 8-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-ol, CHEBI:173740, DTXSID601225617, 8-methyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-ol, 1H-Pyrano[3,4-c]pyridin-1-ol, 3,4-dihydro-8-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | OCOCCcc6cC)ncc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyranopyridines |
| Description | Alkaloid from Gentiana lutea (yellow gentian). Gentiatibetine is found in alcoholic beverages, herbs and spices, and root vegetables. |
| Scaffold Graph Node Level | C1CC2CCOCC2CN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-ol |
| Prediction Hob | 1.0 |
| Class | Pyranopyridines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H11NO2 |
| Scaffold Graph Node Bond Level | c1cc2c(cn1)COCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCBOYQSYWSEVID-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -0.513 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.891 |
| Synonyms | Gentiotibetine, gentiatibetine |
| Esol Class | Very soluble |
| Functional Groups | cC(O)OC, cnc |
| Compound Name | Gentiatibetine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 165.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 165.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.4735904 |
| Inchi | InChI=1S/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3 |
| Smiles | CC1=NC=CC2=C1C(OCC2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranopyridines |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Olivieri (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Tibetica (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all