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Alpindenoside A

PubChem CID: 25158096

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Compound Synonyms Alpindenoside A, 4-((2S,6aR,8S,10aS)-8-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-7,7,10a-trimethyl-2,4,5,6,6a,8,9,10-octahydro-1H-benzo(f)isochromen-2-yl)-2H-furan-5-one, 4-[(2S,6aR,8S,10aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,10a-trimethyl-2,4,5,6,6a,8,9,10-octahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one, CHEMBL558540, 1169760-91-1
Topological Polar Surface Area 194.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1190.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name 4-[(2S,6aR,8S,10aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,10a-trimethyl-2,4,5,6,6a,8,9,10-octahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C32H48O13
Prediction Swissadme 0.0
Inchi Key AEVODBWMGQYTNO-UOXHRDLNSA-N
Fcsp3 0.84375
Logs -3.355
Rotatable Bond Count 6.0
Logd 1.923
Compound Name Alpindenoside A
Prediction Hob Swissadme 0.0
Exact Mass 640.309
Formal Charge 0.0
Monoisotopic Mass 640.309
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 640.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -3.1077826000000024
Inchi InChI=1S/C32H48O13/c1-14-22(34)24(36)26(38)29(42-14)45-27-25(37)23(35)19(12-33)43-30(27)44-21-7-9-32(4)17-11-18(16-8-10-40-28(16)39)41-13-15(17)5-6-20(32)31(21,2)3/h8,14,18-27,29-30,33-38H,5-7,9-13H2,1-4H3/t14-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+,29-,30-,32+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CCC5=C4C[C@H](OC5)C6=CCOC6=O)C)CO)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0