[(1S,4aR,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
PubChem CID: 23304363
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aR,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C17H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLOXQRMTDDOZKF-WPZURJSLSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.714 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.849 |
| Compound Name | [(1S,4aR,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9160870000000008 |
| Inchi | InChI=1S/C17H26O10/c1-7(19)27-17(2)5-9(20)8-3-4-24-15(11(8)17)26-16-14(23)13(22)12(21)10(6-18)25-16/h3-4,8-16,18,20-23H,5-6H2,1-2H3/t8-,9?,10+,11+,12-,13+,14+,15-,16-,17-/m0/s1 |
| Smiles | CC(=O)O[C@]1(CC([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)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients