Rehmaglutoside B
PubChem CID: 71453616
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| Compound Synonyms | Rehmaglutoside B, ((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-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate, [(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-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, CHEMBL2177297 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| 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-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C29H40O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEDMMISOMZMEJJ-LSEZEHEGSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -2.322 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.078 |
| Compound Name | Rehmaglutoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 660.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0241781391304388 |
| Inchi | InChI=1S/C29H40O17/c1-29(39)8-15(12-5-6-41-26(18(12)29)46-28-24(37)22(35)20(33)17(10-31)45-28)42-25(38)11-3-4-13(14(7-11)40-2)43-27-23(36)21(34)19(32)16(9-30)44-27/h3-7,12,15-24,26-28,30-37,39H,8-10H2,1-2H3/t12-,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26-,27+,28-,29-/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)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all