This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Orthosiphol X

PubChem CID: 10054823

Connections displayed (default: 10).
Loading graph...

Compound Synonyms 7-O-deacetylorthosiphol O, ORTHOSIPHOL X, ((2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-5,8a,9-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl) benzoate, [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-5,8a,9-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] benzoate, CHEMBL445290, 502914-98-9
Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1220.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a.
Iupac Name [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-5,8a,9-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] benzoate
Prediction Hob 0.0
Xlogp 4.7
Molecular Formula C36H42O10
Prediction Swissadme 0.0
Inchi Key ADVJBOBFOAHJLA-KXWDHPLKSA-N
Fcsp3 0.5
Logs -4.554
Rotatable Bond Count 9.0
Logd 2.78
Compound Name Orthosiphol X
Prediction Hob Swissadme 0.0
Exact Mass 634.278
Formal Charge 0.0
Monoisotopic Mass 634.278
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 634.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.3479198782608695
Inchi InChI=1S/C36H42O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1
Smiles CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@H]([C@@]3([C@@H]2[C@@H](C[C@](C3=O)(C)C=C)O)O)O)C([C@@H]1OC(=O)C4=CC=CC=C4)(C)C)C)OC(=O)C5=CC=CC=C5
Nring 5.0
Defined Bond Stereocenter Count 0.0