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Cauloside G

PubChem CID: 45267538

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Compound Synonyms Cauloside G, UNII-45000Y0S21, HEDERASAPONIN G, 45000Y0S21, TAUROSIDE ST-I1, 60454-69-5, DTXSID20209199, CHEMBL550487, DTXCID90131690, Q27258775, 3-O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-.ALPHA.-L-ARABINOPYRANOSYLHEDERAGENIN 28-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->4)-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, 3-O-beta-D-GLUCOPYRANOSYL-(1->2)-alpha-L-ARABINOPYRANOSYLHEDERAGENIN 28-O-alpha-L-RHAMNOPYRANOSYL-(1->4)-beta-D-GLUCOPYRANOSYL-(1->6)-beta-D-GLUCOPYRANOSYL ESTER, OLEAN-12-EN-28-OIC ACID, 3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-, OLEAN-12-EN-28-OIC ACID, 3-((2-O-beta-D-GLUCOPYRANOSYL-alpha-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4)-O-beta-D-GLUCOPYRANOSYL-(1->6)-beta-D-GLUCOPYRANOSYL ESTER, (3beta,4alpha)-
Prediction Swissadme 0.0
Topological Polar Surface Area 433.0
Hydrogen Bond Donor Count 16.0
Inchi Key SRSSAQMYMNLZFL-IYZIRETKSA-N
Fcsp3 0.9491525423728814
Rotatable Bond Count 15.0
Heavy Atom Count 86.0
Compound Name Cauloside G
Prediction Hob Swissadme 0.0
Exact Mass 1236.61
Formal Charge 0.0
Monoisotopic Mass 1236.61
Isotope Atom Count 0.0
Molecular Complexity 2390.0
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1237.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 33.0
Iupac Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.978318000000003
Inchi InChI=1S/C59H96O27/c1-24-34(64)38(68)42(72)49(79-24)84-46-29(20-61)81-48(45(75)41(46)71)78-22-30-37(67)40(70)44(74)51(82-30)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59)83-52-47(35(65)27(63)21-77-52)85-50-43(73)39(69)36(66)28(19-60)80-50/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Xlogp -2.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C59H96O27

  • 1. Outgoing r'ship FOUND_IN to/from Caltha Polypetala (Plant) Rel Props:Source_db:cmaup_ingredients
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