CID 162931761
PubChem CID: 162931761
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| Compound Synonyms | 1426550-86-8, (+)-7'-Methoxylariciresinol, 4-[(2S,3R,4R)-4-[(R)-(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol, 848845-01-2 |
|---|---|
| Topological Polar Surface Area | 97.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3R,4R)-4-[(R)-(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDVJSVPEOZSZGS-LATRNWQMSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.875 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.884 |
| Compound Name | CID 162931761 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.262421257142858 |
| Inchi | InChI=1S/C21H26O7/c1-25-18-8-12(4-6-16(18)23)20(27-3)15-11-28-21(14(15)10-22)13-5-7-17(24)19(9-13)26-2/h4-9,14-15,20-24H,10-11H2,1-3H3/t14-,15-,20-,21+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)OC)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients