Cepharadione B
PubChem CID: 189151
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| Compound Synonyms | Cepharadione B, 55610-02-1, 1,2-dimethoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione, 47F7X76GJ6, 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione, DTXSID70204159, 1,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5-DIONE, 1,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI, 4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-DIMETHOXY-6-METHYL-, 15,16-DIMETHOXY-10-METHYL-10-AZATETRACYCLO(7.7.1.02,7.013,17)HEPTADECA-1(16),2,4,6,8,13(17),14-HEPTAENE-11,12-DIONE, 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione, 4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-6-methyl-, 1,2-Dimethoxy-6-methyl-4H-dibenzo(de,g)quinoline-4,5(6H)-dione, 9ci, 15,16-dimethoxy-10-methyl-10-azatetracyclo(7.7.1.0^(2,7).0^(13,17))heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione, 15,16-dimethoxy-10-methyl-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione, UNII-47F7X76GJ6, CHEMBL396085, DTXCID20126650, CHEBI:188963, FCA61002, AKOS040734745, FS-8133, DB-291022, HY-123898, CS-0086778, 1,2-dimethoxy-6-methyl-4h -dibenzo[ de,g]quinoline-4,5( 6h)-dione, 15,16-DIMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,8,13,15-HEPTAENE-11,12-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3CCCC(C1C)C23 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccC=O)C=O)Ncc6cc%10OC)))cccccc6c%10))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1NC2CC3CCCCC3C3CCCC(C1O)C23 |
| Classyfire Subclass | 4,5-dioxoaporphines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Superclass | Alkaloids and derivatives |
| Subclass | 4,5-dioxoaporphines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H15NO4 |
| Scaffold Graph Node Bond Level | O=C1Nc2cc3ccccc3c3cccc(c23)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFKGBLKLNRDQFN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -6.622 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.789 |
| Synonyms | 1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9ci, Cepharadione b, cepharadione b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)C(=O)N(c)C, cOC |
| Compound Name | Cepharadione B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 321.3 |
| 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 |
| Esol | -4.236125066666667 |
| Inchi | InChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3 |
| Smiles | CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 4,5-dioxoaporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Couroupita Guianensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Reference:ISBN:9788185042138