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)- |
|---|---|
| Topological Polar Surface Area | 433.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Is Pains | False |
| Molecular Formula | C59H96O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRSSAQMYMNLZFL-IYZIRETKSA-N |
| Fcsp3 | 0.9491525423728814 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Cauloside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1236.61 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1236.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1237.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Polypetala (Plant) Rel Props:Source_db:cmaup_ingredients