Rehmaglutoside E
PubChem CID: 71457115
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| Compound Synonyms | Rehmaglutoside E, ((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-((2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl)prop-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-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate, CHEMBL2177289 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| 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-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C34H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZIRSMOIFOCIRI-WIYDDCBPSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.383 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.728 |
| Compound Name | Rehmaglutoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 688.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8704342897959196 |
| Inchi | InChI=1S/C34H40O15/c1-34(43)12-23(17-7-8-45-32(26(17)34)49-33-29(42)28(41)27(40)24(14-36)47-33)46-25(39)6-3-15-9-18-19(13-35)30(48-31(18)21(38)10-15)16-4-5-20(37)22(11-16)44-2/h3-11,17,19,23-24,26-30,32-33,35-38,40-43H,12-14H2,1-2H3/b6-3+/t17-,19+,23+,24+,26+,27+,28-,29+,30-,32-,33-,34-/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=CC5=C(C(=C4)O)O[C@H]([C@@H]5CO)C6=CC(=C(C=C6)O)OC)O |
| Nring | 6.0 |
| 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