[9,9'-Bianthracene]-2-carboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'R)-rel-
PubChem CID: 12821233
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| Compound Synonyms | 37271-16-2, [9,9'-Bianthracene]-2-carboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'R)-rel-, Sennosid C, Sennoside-D, Sennoside C (Standard), HY-N1972R, HY-N1972, AKOS025402189, AC-6077, AC-6078, MS-31570, CS-0018292, 4-hydroxy-9-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-9-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C42H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFWOUNNKSHIAFK-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -6.736 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.957 |
| Compound Name | [9,9'-Bianthracene]-2-carboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-, (9R,9'R)-rel- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 848.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 848.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 848.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.29087814098361 |
| Inchi | InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57) |
| Smiles | C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all