Rehmaglutoside A
PubChem CID: 71453615
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| Compound Synonyms | Rehmaglutoside A, ((1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-5-yl) (E)-3-phenylprop-2-enoate, [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-phenylprop-2-enoate, CHEMBL2177296 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHNGWGBLRLGYHE-LKBMYYCMSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.009 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.026 |
| Compound Name | Rehmaglutoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.771351035294118 |
| Inchi | InChI=1S/C24H30O10/c1-24(30)11-15(32-17(26)8-7-13-5-3-2-4-6-13)14-9-10-31-22(18(14)24)34-23-21(29)20(28)19(27)16(12-25)33-23/h2-10,14-16,18-23,25,27-30H,11-12H2,1H3/b8-7+/t14-,15+,16+,18+,19+,20-,21+,22-,23-,24-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all