7-Chloro-6-demethylcepharadione B
PubChem CID: 131752718
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| Compound Synonyms | 7-Chloro-6-demethylcepharadione B, CHEBI:190066, DTXSID201179551, 7-Chloro-1,2-dimethoxy-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 149682-95-1, 8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 1.0 |
| 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%10Cl |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from Houttuynia cordata (Yu Xing Cao). 7-Chloro-6-demethylcepharadione B is found in herbs and spices. |
| Scaffold Graph Node Level | OC1NC2CC3CCCCC3C3CCCC(C1O)C23 |
| Classyfire Subclass | 4,5-dioxoaporphines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H12ClNO4 |
| Scaffold Graph Node Bond Level | O=C1Nc2cc3ccccc3c3cccc(c23)C1=O |
| Inchi Key | DBNFUUYMTAGFDM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7-Chloro-6-demethylcepharadione B, 7-chloro-6-demethylcepharadione b |
| Esol Class | Moderately soluble |
| Functional Groups | cCl, cNC(=O)C(c)=O, cOC |
| Compound Name | 7-Chloro-6-demethylcepharadione B |
| Exact Mass | 341.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.045 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 341.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22) |
| Smiles | COC1=C(C2=C3C(=C1)C(=O)C(=O)NC3=C(C4=CC=CC=C42)Cl)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Reference:ISBN:9788185042145