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Orthosiphol I

PubChem CID: 10674582

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Compound Synonyms orthosiphol I, ((2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl) benzoate, [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate, CHEMBL465222, 238088-78-3
Topological Polar Surface Area 154.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1140.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
Prediction Hob 0.0
Xlogp 2.8
Molecular Formula C31H38O10
Prediction Swissadme 0.0
Inchi Key RJWRSVTYTNSBOB-FYEHOKTBSA-N
Fcsp3 0.5806451612903226
Logs -4.387
Rotatable Bond Count 8.0
Logd 1.64
Compound Name Orthosiphol I
Prediction Hob Swissadme 0.0
Exact Mass 570.246
Formal Charge 0.0
Monoisotopic Mass 570.246
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 570.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -4.70962968292683
Inchi InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1
Smiles CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2C(=O)C[C@](C3=O)(C)C=C)O)O)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C4=CC=CC=C4
Nring 4.0
Defined Bond Stereocenter Count 0.0