Koeniginequinone B
PubChem CID: 11184822
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| Compound Synonyms | Koeniginequinone B, 6,7-Dimethoxy-3-methyl-1H-carbazole-1,4(9H)-dione, 6,7-dimethoxy-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione, 6,7-dimethoxy-3-methyl-9H-carbazole-1,4-dione, CHEMBL4575424, SCHEMBL17817043, 211183-78-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COccc[nH]ccc5cc9OC)))))C=O)C=CC6=O)))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CCC(O)C2C3CCCCC3NC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-3-methyl-9H-carbazole-1,4-dione |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H13NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1[nH]c1ccccc21 |
| Inchi Key | NIRRSVHUEHTZSM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 6,7-Dimethoxy-3-methyl-1H-carbazole-1,4(9H)-dione, koeniginequinone b |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cOC, c[nH]c |
| Compound Name | Koeniginequinone B |
| Kingdom | Organic compounds |
| Exact Mass | 271.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 271.27 |
| 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/C15H13NO4/c1-7-4-10(17)14-13(15(7)18)8-5-11(19-2)12(20-3)6-9(8)16-14/h4-6,16H,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C3=CC(=C(C=C3N2)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006