4-[(2S,3S)-3-ethoxy-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]-2-methoxyphenol
PubChem CID: 162981870
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3S)-3-ethoxy-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEIZIIBKVWSXIK-FOIQADDNSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.999 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.775 |
| Compound Name | 4-[(2S,3S)-3-ethoxy-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4503548615384623 |
| Inchi | InChI=1S/C20H26O6/c1-5-26-20(2,14-7-9-17(23)19(11-14)25-4)15(12-21)13-6-8-16(22)18(10-13)24-3/h6-11,15,21-23H,5,12H2,1-4H3/t15-,20-/m1/s1 |
| Smiles | CCO[C@](C)(C1=CC(=C(C=C1)O)OC)[C@H](CO)C2=CC(=C(C=C2)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthophyllum Sordidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Habaense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aphelandra Chamissoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Polyalthia Stenopetala (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pseudotsuga Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Strophanthus Hispidus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Strychnos Henningsii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vernonia Scorpioides (Plant) Rel Props:Source_db:cmaup_ingredients