Gentianamine
PubChem CID: 442535
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| Compound Synonyms | Gentianamine, 22952-54-1, C09961, 5-ethenyl-4-(hydroxymethyl)-3,4-dihydropyrano[3,4-c]pyridin-1-one, AC1L9D15, CHEBI:5316, DTXSID00331866, Q27106715, 4-(hydroxymethyl)-5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | OCCCOC=O)cc6cC=C))cnc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyranopyridines |
| Scaffold Graph Node Level | OC1OCCC2CCNCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-ethenyl-4-(hydroxymethyl)-3,4-dihydropyrano[3,4-c]pyridin-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11NO3 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccncc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGWRAJMYNMYBFM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.401 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.856 |
| Synonyms | gentianamine |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)OC, cC=C, cnc |
| Compound Name | Gentianamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 205.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 205.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6669205999999994 |
| Inchi | InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2 |
| Smiles | C=CC1=CN=CC2=C1C(COC2=O)CO |
| 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 Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all