Nigellicine
PubChem CID: 11402337
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nigellicine, 98063-20-8, 3-methyl-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a]indazole-11-carboxylic acid, CHEBI:168947, DTXSID901119037, 3-Methyl-1-oxo-6,7,8,9-tetrahydro-1H-pyridazino[1,2-a]indazole-11-carboxylic acid, 9-hydroxy-7-methyl-1H,2H,3H,4H-5000000,11000000$l^{5}-pyridazino[1,2-a]indazol-11-ylium-10-carboxylate, Pyridazino[1,2-a]indazol-5-ium, 11-carboxy-6,7,8,9-tetrahydro-1-hydroxy-3-methyl-, inner salt |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCCC12 |
| Deep Smiles | Cccc=O)c-cc6)nCCCCn6c9C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrazoles |
| Scaffold Graph Node Level | OC1CCCC2C1CN1CCCCN21 |
| Classyfire Subclass | Indazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a]indazole-11-carboxylic acid |
| Class | Benzopyrazoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14N2O3 |
| Scaffold Graph Node Bond Level | O=c1cccc2n3n(cc1-2)CCCC3 |
| Inchi Key | FEJTUHSIRAJLOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-Methyl-1-oxo-1H,6H,7H,8H,9H-pyridazino[1,2-a]indazole-11-carboxylate, Nigellicine, nigellicine |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=O)O, cn(C)n(c)C |
| Compound Name | Nigellicine |
| Kingdom | Organic compounds |
| Exact Mass | 246.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18) |
| Smiles | CC1=CC(=O)C2=C(N3CCCCN3C2=C1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyridazinoindazoles |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788190648912