Sennoside A, analytical standard
PubChem CID: 16218404
Connections displayed (default: 10).
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| Compound Synonyms | MLS001332477, SMR000857110, MLS001332478, MLS002207024, CHEMBL1362935, SCHEMBL14477483, Sennoside A, analytical standard, BDBM53380, cid_16218404, HMS2234C24, Sennoside A, primary pharmaceutical reference standard, Sennoside A, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | O75604, Q9XUB2, Q962Y6, Q9Y468, G5EF15, O75164, O15648, Q16236, Q2TB90, Q92830, P45379, Q96KQ7, Q9UIF8, Q96QE3, P11473, O95149, P83916, O89049, P39748, Q9UBT6, P84022, P08659, P07378, O75496, P11308, O94925, P17405, Q99700, Q14191, Q13526, Q57TT1, Q9NUW8, Q13148, Q4GZG4, Q8WZA2, O94782, O95551, Q03431, P19174, P78536, Q01970, P53350, P27695, O95398 |
| Iupac Name | (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT45, NPT864, NPT4034, NPT4581, NPT3910, NPT4920 |
| Xlogp | 1.2 |
| Molecular Formula | C42H38O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPQVTOJGNYVQEO-GTCVFCFLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.525 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.989 |
| Compound Name | Sennoside A, analytical standard |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 862.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 862.196 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 862.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.63747681290323 |
| Inchi | InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
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