(1S,2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-hydroxy-5-methoxyphenyl)propane-1,3-diol
PubChem CID: 162862388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-hydroxy-5-methoxyphenyl)propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C18H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITQBZHNRENAQGD-RHSMWYFYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.28 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.808 |
| Compound Name | (1S,2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(3-hydroxy-5-methoxyphenyl)propane-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7496754 |
| Inchi | InChI=1S/C18H22O7/c1-23-13-5-11(4-12(20)8-13)17(21)14(9-19)10-6-15(24-2)18(22)16(7-10)25-3/h4-8,14,17,19-22H,9H2,1-3H3/t14-,17-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)O)[C@H]([C@H](CO)C2=CC(=C(C(=C2)OC)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients