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Kaikasaponin III

PubChem CID: 188384

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Compound Synonyms Kaikasaponin III, 115330-90-0, 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(((3S,4ar,6ar,6BS,8ar,9R,12as,14ar,14BR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-(((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-3,4-dihydroxyoxane-2-carboxylate, (2S,3S,4S,5R,6S)-6-{[(3S,4ar,6ar,6BS,8ar,9R,12as,14ar,14BR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate, 5-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxy-6-((9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)oxane-2-carboxylic acid, SCHEMBL14708535, AKOS040745930
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 OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6O))))))C)))))))))C)))))C)))))))))CCC6O))O))OCOCC)CCC6O))O))O
Heavy Atom Count 65.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1790.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
Prediction Hob 0.0
Class Organonitrogen compounds
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Superclass Organic nitrogen compounds
Subclass Quaternary ammonium salts
Gsk 4 400 Rule False
Molecular Formula C48H78O17
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1
Prediction Swissadme 0.0
Inchi Key ISTWCKNDZOSMPU-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9375
Logs -3.377
Rotatable Bond Count 8.0
Logd 2.721
Synonyms 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-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, Kaikasaponin III, kaikasaponin 3, kaikasaponin iii, kaikasaponin iiis
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO, COC(C)OC
Compound Name Kaikasaponin III
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 926.524
Formal Charge 0.0
Monoisotopic Mass 926.524
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 927.1
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 False
Esol -7.321937
Inchi InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)
Smiles CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)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 Tetraalkylammonium salts
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Fruticulosus (Plant) Rel Props:Source_db:npass_chem_all
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  • 60. Outgoing r'ship FOUND_IN to/from Cordia Americana (Plant) Rel Props:Reference:
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  • 65. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:
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  • 68. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Reference:
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  • 71. Outgoing r'ship FOUND_IN to/from Echinocystis Lobata (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Erythrina Americana (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Euchresta Japonica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Forsythia Japonica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Fraxinus Japonica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Genipa Americana (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
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  • 85. Outgoing r'ship FOUND_IN to/from Gynura Japonica (Plant) Rel Props:Reference:
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  • 87. Outgoing r'ship FOUND_IN to/from Heracleum Thomsonii (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Hylomecon Japonica (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
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  • 95. Outgoing r'ship FOUND_IN to/from Justicia Japonica (Plant) Rel Props:Reference:
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  • 125. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
  • 126. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
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  • 138. Outgoing r'ship FOUND_IN to/from Robinia Pseudoacacia (Plant) Rel Props:Reference:ISBN:9788185042145
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  • 159. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 160. Outgoing r'ship FOUND_IN to/from Sophora Leachiana (Plant) Rel Props:Reference:
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  • 162. Outgoing r'ship FOUND_IN to/from Sophora Moorcroftiana (Plant) Rel Props:Reference:
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  • 168. Outgoing r'ship FOUND_IN to/from Sophora Tonkinensis (Plant) Rel Props:Reference:
  • 169. Outgoing r'ship FOUND_IN to/from Sophora Velutina (Plant) Rel Props:Reference:
  • 170. Outgoing r'ship FOUND_IN to/from Sophora Viciifolia (Plant) Rel Props:Reference:
  • 171. Outgoing r'ship FOUND_IN to/from Sophora Wightii (Plant) Rel Props:Reference:
  • 172. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
  • 173. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
  • 174. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
  • 175. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
  • 176. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
  • 177. Outgoing r'ship FOUND_IN to/from Swertia Thomsonii (Plant) Rel Props:Reference:
  • 178. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Reference:
  • 179. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
  • 180. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
  • 181. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
  • 182. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
  • 183. Outgoing r'ship FOUND_IN to/from Tribulus Alatus (Plant) Rel Props:Reference:
  • 184. Outgoing r'ship FOUND_IN to/from Tribulus Cistoides (Plant) Rel Props:Reference:
  • 185. Outgoing r'ship FOUND_IN to/from Tribulus Pentandrus (Plant) Rel Props:Reference:
  • 186. Outgoing r'ship FOUND_IN to/from Tribulus Rajasthanensis (Plant) Rel Props:Reference:
  • 187. Outgoing r'ship FOUND_IN to/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 188. Outgoing r'ship FOUND_IN to/from Trichosanthes Dioica (Plant) Rel Props:Reference:
  • 189. Outgoing r'ship FOUND_IN to/from Trichosanthes Lobata (Plant) Rel Props:Reference:
  • 190. Outgoing r'ship FOUND_IN to/from Ulmus Americana (Plant) Rel Props:Reference:
  • 191. Outgoing r'ship FOUND_IN to/from Urena Lobata (Plant) Rel Props:Reference:
  • 192. Outgoing r'ship FOUND_IN to/from Urtica Ardens (Plant) Rel Props:Reference:
  • 193. Outgoing r'ship FOUND_IN to/from Urtica Cannabina (Plant) Rel Props:Reference:
  • 194. Outgoing r'ship FOUND_IN to/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 195. Outgoing r'ship FOUND_IN to/from Urtica Hyperborea (Plant) Rel Props:Reference:
  • 196. Outgoing r'ship FOUND_IN to/from Urtica Magellanica (Plant) Rel Props:Reference:
  • 197. Outgoing r'ship FOUND_IN to/from Urtica Parviflora (Plant) Rel Props:Reference:
  • 198. Outgoing r'ship FOUND_IN to/from Urtica Pilulifera (Plant) Rel Props:Reference:
  • 199. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Reference:
  • 200. Outgoing r'ship FOUND_IN to/from Urtica Urens (Plant) Rel Props:Reference:
  • 201. Outgoing r'ship FOUND_IN to/from Vernicia Montana (Plant) Rel Props:Reference:
  • 202. Outgoing r'ship FOUND_IN to/from Waltheria Americana (Plant) Rel Props:Reference:
  • 203. Outgoing r'ship FOUND_IN to/from Ximenia Americana (Plant) Rel Props:Reference:
  • 204. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
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