Sennidin C
PubChem CID: 5321255
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| Compound Synonyms | Sennidin C, XZ21W15V3Z, UNII-XZ21W15V3Z, 5355-93-1, (9,9'-Bianthracene)-2-carboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, N-(2,4-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamide, Q27294061 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C2C3CCCCC3C(C)C3CCCCC32)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccO)ccc6)CccC6=O))cO)ccc6))))))Ccccccc6C=O)cc%10cccc6O)))C=O)O))))))))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Anthracenes |
| Description | Aglycone from Sennoside C. Isolated from Chinese rhubarb (Rheum palmatum). Sennidin C is found in green vegetables. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2C3CCCCC3C(O)C3CCCCC32)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Anthracenes |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Superclass | Benzenoids |
| Subclass | Anthracenecarboxylic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXSKWUOTHDALDG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | N-(2,4-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamide, N-(2,4-dimethoxyphenyl)-2-methyl-3-nitrobenzamide, N-(2,4-dimethoxyphenyl)-3-nitro-2-methylbenzamide, Sennidin C, N-(2,4-Dimethoxyphenyl)-2-methyl-3-nitrobenzamide, N-(2,4-Dimethoxyphenyl)-3-nitro-2-methylbenzamide, 4,4',5,5'-Tetrahydroxy-2'-(hydroxymethyl)-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylate, sennidin c |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)O, cC(c)=O, cO |
| Compound Name | Sennidin C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 524.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -6.114866815384617 |
| Inchi | InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39) |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)CO |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Anthracenecarboxylic acids |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Reference:ISBN:9788172363178