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Soyasaponin II

PubChem CID: 443614

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Compound Synonyms Soyasaponin II, 55319-36-3, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,12aR,14aS,14bR)-9-hydro xy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8 ,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5 -dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy -oxan-2-yl]oxy-3,4-dihydroxy-oxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid, 5-((4,5-dihydroxy-3-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-3,4-dihydroxy-6-((9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)oxane-2-carboxylate, 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylate, C12081, SCHEMBL14693925, CHEBI:29679, DTXSID801317250, beta-D-Glucopyranosiduronic acid, (3beta,4beta,22beta)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-alpha-L-arabinopyranosyl-(1-2)-, AKOS040760720, DA-67704, FS137922, 1ST159398, HY-122920, CS-0090443, E88950, Q27110224
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 275.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC[C@H]6O)))C)C))))C)))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O))O
Heavy Atom Count 64.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1760.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Class Prenol lipids
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.4
Superclass Lipids and lipid-like molecules
Subclass Terpene glycosides
Gsk 4 400 Rule False
Molecular Formula C47H76O17
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1
Prediction Swissadme 0.0
Inchi Key IBZLICPLPYSFNZ-IVWMTKFPSA-N
Fcsp3 0.9361702127659576
Logs -3.824
Rotatable Bond Count 8.0
State Solid
Logd 2.284
Synonyms (3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-alpha-L-arabinopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid, (3Β,4β,22β)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-α-L-arabinopyranosyl-(1→2)-β-D-glucopyranosiduronic acid, Soyasaponin b-II, Soyasaponin BC, Soysaponin II, soyasaponin ii
Functional Groups CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Soyasaponin II
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 912.508
Formal Charge 0.0
Monoisotopic Mass 912.508
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 913.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -6.504169600000001
Inchi InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Triterpene saponins
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9140220
  • 4. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776
  • 5. Outgoing r'ship FOUND_IN to/from Hedysarum Polybotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Vigna Mungo (Plant) Rel Props:Reference:ISBN:9788171360536
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