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Licoricesaponin G2

PubChem CID: 14891565

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Compound Synonyms Licoricesaponin G2, 118441-84-2, 24-Hydroxyglycyrrhizin, Licorice-saponin G2, Saponin G2, from licorice, UNII-3TOQ2I088A, 3TOQ2I088A, beta-D-Glucopyranosiduronic acid, (3beta,4beta,20beta)-20-carboxy-23-hydroxy-11-oxo-30-norolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-, (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, Licorice saponin G2, CHEMBL5276551, CHEBI:184066, DTXSID101316120, HY-N6983, AKOS040760518, DA-75008, MS-31556, CS-0101426, E87119, Q27258017, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,20.BETA.)-20-CARBOXY-23-HYDROXY-11-OXO-30-NOROLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-, 11-Oxo-3, A-[[2-O-(6-oxo-, A-D-glucopyranosyl)-6-oxo-, A-D-glucopyranosyl]oxy]-24-hydroxyolean-12-en-30-oic acid, 11-Oxo-3beta-[[2-O-(6-oxo-beta-D-glucopyranosyl)-6-oxo-beta-D-glucopyranosyl]oxy]-24-hydroxyolean-12-en-30-oic acid
Topological Polar Surface Area 287.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1750.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C42H62O17
Prediction Swissadme 0.0
Inchi Key WBQVRPYEEYUEBQ-OJVDLISWSA-N
Fcsp3 0.8571428571428571
Logs -3.455
Rotatable Bond Count 8.0
Logd -0.039
Compound Name Licoricesaponin G2
Prediction Hob Swissadme 0.0
Exact Mass 838.399
Formal Charge 0.0
Monoisotopic Mass 838.399
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 838.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Esol -5.508834200000006
Inchi InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,37+,38-,39-,40+,41+,42+/m0/s1
Smiles C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Aster Scaber (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Begonia Glabra (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Begonia Inflata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Boswellia Glabra (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Bougainvillea Glabra (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Bryonia Scaber (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cephalaria Uralensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Dioscorea Glabra (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Doellingeria Scaber (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Elephantopus Scaber (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Glycyrrhiza (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Aspera (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Echinata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Sp (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Triphylla (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Haemanthus Tigrinus (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Herniaria Glabra (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Hopea Glabra (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Horsfieldia Glabra (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Hypochoeris Glabra (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Indigofera Glabra (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Malpighia Glabra (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Mussaenda Glabra (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Petunia Integrifolia (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Thermopsis Inflata (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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