Rehmaionoside C
PubChem CID: 11740990
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| Compound Synonyms | Rehmaionoside C, 104112-05-2, (E)-4-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one, Rehma-ionosid-C, (E)-4-((1R,6R)-1-hydroxy-2,2,6-trimethyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexyl)but-3-en-2-one, CHEBI:81099, C17452, Q27155054, [(1R)-1alpha,3,3-Trimethyl-2alpha-hydroxy-2-[(1E)-3-oxo-1-butenyl]cyclohexan-1beta-yl]beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E)-4-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C19H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUBHXYINEPOWQI-XHWTUMPSSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.155 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.632 |
| Compound Name | Rehmaionoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5278334000000002 |
| Inchi | InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1 |
| Smiles | CC(=O)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients