Gummiferin (dipotassium)
PubChem CID: 118855618
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| Compound Synonyms | Gummiferin (dipotassium), Carboxyatractyloside (dipotassium) |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | dipotassium, [(2R,3R,4R,5R,6R)-2-[[(1S,4S,7S,9S,10S,13S,15S)-5,5-dicarboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate |
| Prediction Hob | 0.0 |
| Molecular Formula | C31H44K2O18S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPJGZZYAZUKPAD-HLOSWHPPSA-L |
| Fcsp3 | 0.8387096774193549 |
| Logs | -0.155 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.489 |
| Compound Name | Gummiferin (dipotassium) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 846.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 846.124 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 847.0 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38, , /h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44), , /q, 2*+1/p-2/t16-,17-,18+,19-,20-,22+,23-,24+,25-,26+,29-,30-, , /m0../s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@H]5C[C@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients