Gentianadine
PubChem CID: 442532
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| Compound Synonyms | Gentianadine, 6790-32-5, 3,4-dihydropyrano[3,4-c]pyridin-1-one, 1H,3H,4H-Pyrano[3,4-c]pyridin-1-one, C09957, AC1L9D0Z, 3,4-Dihydro-1H-pyrano[3,4-c]pyridin-1-one, SureCN798279, SCHEMBL798279, CHEBI:5314, DTXSID40331865, SIIDHCZFMSEKDS-UHFFFAOYSA-N, 3,4-dihydro-pyrano[3,4-c]pyridine-1-on, DB-314781, Q27106713 |
|---|---|
| Ghose Rule | False |
| 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 |
| Deep Smiles | O=COCCcc6cncc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyranopyridines |
| Scaffold Graph Node Level | OC1OCCC2CCNCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydropyrano[3,4-c]pyridin-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NO2 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccncc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIIDHCZFMSEKDS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.111 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.9 |
| Synonyms | gentianadine |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cnc |
| Compound Name | Gentianadine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 149.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 149.048 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 149.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6345601636363636 |
| Inchi | InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2 |
| Smiles | C1COC(=O)C2=C1C=CN=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Olivieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Tibetica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all