Rehmaglutoside D
PubChem CID: 71457114
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| Compound Synonyms | Rehmaglutoside D, ((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) 3-(4-oxo-1H-pyridin-2-yl)propanoate, [(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] 3-(4-oxo-1H-pyridin-2-yl)propanoate, CHEMBL2177288 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| 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] 3-(4-oxo-1H-pyridin-2-yl)propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C23H31NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYVSABWRGZOMIE-POLIEDMSSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -1.645 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.053 |
| Compound Name | Rehmaglutoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 497.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 497.19 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 497.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.472938542857144 |
| Inchi | InChI=1S/C23H31NO11/c1-23(31)9-14(33-16(27)3-2-11-8-12(26)4-6-24-11)13-5-7-32-21(17(13)23)35-22-20(30)19(29)18(28)15(10-25)34-22/h4-8,13-15,17-22,25,28-31H,2-3,9-10H2,1H3,(H,24,26)/t13-,14+,15+,17+,18+,19-,20+,21-,22-,23-/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)CCC4=CC(=O)C=CN4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caryopteris Glutinosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Nepeta Glutinosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Glutinosa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Reference: