Bismurrayaquinone A
PubChem CID: 10364815
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| Compound Synonyms | Bismurrayaquinone A, CHEBI:192315, DTXSID401183005, 3-methyl-2-(3-methyl-1,4-dioxo-9H-carbazol-2-yl)-9H-carbazole-1,4-dione, 155519-86-1, 3,3'-Dimethyl-[2,2'-bi-1H-carbazole]-1,1',4,4'(9H,9'H)-tetrone, 9CI, 3,3a(2)-Dimethyl[2,2a(2)-bi-1H-carbazole]-1,1a(2),4,4a(2)(9H,9a(2)H)-tetrone, 3-methyl-2-(3-methyl-1,4-dioxo-4,9-dihydro-1H-carbazol-2-yl)-4,9-dihydro-1H-carbazole-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CC(C)C3C4CCCCC4CC3C2C)C(C)C2CC3CCCCC3C12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | CC=CC=CC)C=O)ccC6=O))[nH]cc5cccc6))))))))))))C=O)ccC6=O))cccccc6[nH]9 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from roots of Murraya koenigii (curryleaf tree). Bismurrayaquinone A is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2CC(O)C3C4CCCCC4NC3C2O)C(O)C2NC3CCCCC3C12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-2-(3-methyl-1,4-dioxo-9H-carbazol-2-yl)-9H-carbazole-1,4-dione |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H16N2O4 |
| Scaffold Graph Node Bond Level | O=C1C(C2=CC(=O)c3c([nH]c4ccccc34)C2=O)=CC(=O)c2c1[nH]c1ccccc21 |
| Inchi Key | FKJFKIPTKQPIFB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,3'-Dimethyl-[2,2'-bi-1H-carbazole]-1,1',4,4'(9H,9'H)-tetrone, 9CI, 3,3'-Dimethyl-[2,2'-bi-1H-carbazole]-1,1',4,4'(9H,9'H)-tetrone, 9ci, bismurrayaquinone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C2=C(C)C(=O)ccC2=O)C(=O)ccC1=O, c[nH]c |
| Compound Name | Bismurrayaquinone A |
| Kingdom | Organic compounds |
| Exact Mass | 420.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.111 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 420.4 |
| 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/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C3=CC=CC=C3N2)C4=C(C(=O)C5=C(C4=O)NC6=CC=CC=C65)C |
| 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:9788185042145