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.

Gentirigeoside B

PubChem CID: 44422965

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

ℹ️ Click here to know more about the properties
Compound Synonyms GENTIRIGEOSIDE B, (2S,4S,5S)-2-((3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid, (2S,4S,5S)-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid, CHEMBL373433
Prediction Swissadme 0.0
Topological Polar Surface Area 286.0
Hydrogen Bond Donor Count 11.0
Inchi Key KNUUVFFIXUPTJZ-NHCLQTPTSA-N
Fcsp3 0.9761904761904762
Rotatable Bond Count 9.0
Heavy Atom Count 59.0
Compound Name Gentirigeoside B
Prediction Hob Swissadme 0.0
Exact Mass 846.461
Formal Charge 0.0
Monoisotopic Mass 846.461
Isotope Atom Count 0.0
Molecular Complexity 1540.0
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 847.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 22.0
Iupac Name (2S,4S,5S)-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.171531000000006
Inchi InChI=1S/C42H70O17/c1-37(2)33(52)21(46)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(39(4,18-45)24(38)10-14-41(25,40)6)57-35-32(30(50)28(48)23(17-44)56-35)58-34-31(51)29(49)27(47)22(16-43)55-34/h19-35,43-52H,7-18H2,1-6H3,(H,53,54)/t19-,20+,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,38+,39-,40-,41-,42+/m1/s1
Smiles C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]7(C[C@@H]([C@@H](C(O7)(C)C)O)O)C(=O)O
Xlogp 1.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C42H70O17

  • 1. Outgoing r'ship FOUND_IN to/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home