Sennidin B
PubChem CID: 10459879
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| Compound Synonyms | Sennidin B, Sennidine B, 517-44-2, UNII-VI631S52AW, VI631S52AW, EINECS 208-239-4, (9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid, NSC 658576, NSC-658576, (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-, (R*,S*)-, (9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, MESO-, (9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid, 4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-(9,9'-bianthracene)-2,2'-dicarboxylic acid, (9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, (9R,9'S)-REL-, (9R,9's)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-(9,9'-bianthracene)-2,2'-dicarboxylate, (9R,9's)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate, (9S)-9-((9R)-2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid, (9S)-9-((9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid, [9,9'-Bianthracene]-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-, (9R,9'S)-rel-, 4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-(9,9'-bianthracene)-2,2'-dicarboxylate, 4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate, 4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-9H,9'H-[9,9'-BIANTHRACENE]-2,2'-DICARBOXYLIC ACID, MFCD00198029, Sennidin B (Standard), SCHEMBL17166295, HY-N6935R, CHEBI:172735, DTXSID601318414, HY-N6935, Dihydroxydianthrone, (r*,s*)-isomer, AKOS037514839, AC-34225, DA-77799, FS137907, MS-29930, CS-0027782, C22591, Q27291841, (9R,9'S)-4,4',5,5'-tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid, (R*,S*)-9,9',10,10'-Tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid, 208-239-4 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Anthracenes |
| Xlogp | 4.8 |
| Superclass | Benzenoids |
| Subclass | Anthracenecarboxylic acids and derivatives |
| Molecular Formula | C30H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPMRHWLJLNKRTJ-SZPZYZBQSA-N |
| Fcsp3 | 0.0666666666666666 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Sennidine b, Dihydroxydianthrone, Sennidine a, Sennidin a, Dihydroxydianthrone, (r*,s*)-isomer, (9R,9's)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate, Sennidin b |
| Compound Name | Sennidin B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -6.448476800000002 |
| Inchi | InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+ |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Anthracenecarboxylic acids |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients