Rehmaglutoside I
PubChem CID: 71449969
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| Compound Synonyms | Rehmaglutoside I, ((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) (2E,4E)-5-((1R,6R)-1-hydroxy-2,2,6-trimethyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexyl)-3-methylpenta-2,4-dienoate, [(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] (2E,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoate, CHEMBL2177293 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Uniprot Id | n.a. |
| 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] (2E,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C36H56O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEVHHOBYWIPRBU-DGUBVJKLSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -2.663 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.263 |
| Compound Name | Rehmaglutoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.352 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.352 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2578274000000027 |
| Inchi | InChI=1S/C36H56O17/c1-17(7-11-36(47)33(2,3)9-6-10-35(36,5)53-32-29(45)27(43)25(41)21(16-38)51-32)13-22(39)49-19-14-34(4,46)23-18(19)8-12-48-30(23)52-31-28(44)26(42)24(40)20(15-37)50-31/h7-8,11-13,18-21,23-32,37-38,40-47H,6,9-10,14-16H2,1-5H3/b11-7+,17-13+/t18-,19+,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32-,34-,35+,36+/m0/s1 |
| Smiles | C/C(=C\C(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)/C=C/[C@@]4([C@](CCCC4(C)C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all