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Sennoside A, analytical standard

PubChem CID: 16218404

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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