Jasminine
PubChem CID: 442551
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| Compound Synonyms | Jasminine, 19634-30-1, methyl (8S)-8-methyl-6-oxo-7,8-dihydro-5H-2,7-naphthyridine-4-carboxylate, C09985, AC1L9D2B, CTK4E1954, CHEBI:6083, DTXSID30331874, GLXC-15591, AKOS040752162, AG-E-43443, 2,7-Naphthyridine-4-carboxylicacid, 5,6,7,8-tetrahydro-8-methyl-6-oxo-, methyl ester, (8S)-, Q27107037 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | COC=O)ccnccc6CC=O)N[C@H]6C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1CC2CCNCC2CN1 |
| Classyfire Subclass | Naphthyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (8S)-8-methyl-6-oxo-7,8-dihydro-5H-2,7-naphthyridine-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2O3 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccncc2CN1 |
| Inchi Key | KSMITTDZTTZFML-LURJTMIESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | jasminine, jasminine(an alkaloid) |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)NC, cC(=O)OC, cnc |
| Compound Name | Jasminine |
| Exact Mass | 220.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.085 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| 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 |
| Inchi | InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1 |
| Smiles | C[C@H]1C2=CN=CC(=C2CC(=O)N1)C(=O)OC |
| 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 Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788190115124; The Unani Pharmacopoeia of India Part-1 Volume-4