(6R,9R)-Roseoside
PubChem CID: 44570408
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| Compound Synonyms | (6R,9R)-Roseoside, (4R)-4-hydroxy-3,5,5-trimethyl-4-((E,3R)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-1-enyl)cyclohex-2-en-1-one, (4R)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one, CHEMBL465921, 167934-03-4 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWYRVCGNMNAFEK-QVRJGIIPSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.323 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.036 |
| Compound Name | (6R,9R)-Roseoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2444342000000004 |
| Inchi | InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19+/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Obtusa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all