(2r,3s,4s)-4-(4-Hydroxy-3-methoxybenzyl)-2-(5-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-tetrahydrofuran-3-ol
PubChem CID: 46830376
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| Compound Synonyms | (2r,3s,4s)-4-(4-hydroxy-3-methoxybenzyl)-2-(5-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-tetrahydrofuran-3-ol |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4S)-2-(3-hydroxy-5-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZDBAXPJMITDLK-VHKYSDTDSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.884 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.154 |
| Compound Name | (2r,3s,4s)-4-(4-Hydroxy-3-methoxybenzyl)-2-(5-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-tetrahydrofuran-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.95079988888889 |
| Inchi | InChI=1S/C20H24O7/c1-25-16-8-13(7-15(22)9-16)19-20(24,11-21)14(10-27-19)5-12-3-4-17(23)18(6-12)26-2/h3-4,6-9,14,19,21-24H,5,10-11H2,1-2H3/t14-,19+,20+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1)O)[C@@H]2[C@]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients