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(3I(2))-28-(I(2)-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a2)-I(2)-D-glucopyranosiduronic acid

PubChem CID: 101944851

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Compound Synonyms DTXSID801100455, (3I(2))-28-(I(2)-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a2)-I(2)-D-glucopyranosiduronic acid, 209802-26-6
Topological Polar Surface Area 371.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 77.0
Isotope Atom Count 0.0
Molecular Complexity 2180.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-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]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C54H86O23
Prediction Swissadme 0.0
Inchi Key VLPIKCMVDFDYQR-YFRKLXLFSA-N
Fcsp3 0.925925925925926
Logs -2.979
Rotatable Bond Count 12.0
Logd 1.69
Compound Name (3I(2))-28-(I(2)-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a2)-I(2)-D-glucopyranosiduronic acid
Prediction Hob Swissadme 0.0
Exact Mass 1102.56
Formal Charge 0.0
Monoisotopic Mass 1102.56
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1103.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -6.927705800000002
Inchi InChI=1S/C54H86O23/c1-22-30(57)33(60)38(65)44(70-22)75-41-35(62)32(59)26(21-56)72-46(41)76-42-37(64)36(63)40(43(67)68)74-47(42)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-45-39(66)34(61)31(58)25(20-55)71-45/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,51-,52+,53+,54-/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]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients
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