Daphneresinol
PubChem CID: 45481969
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | daphneresinol, (2R)-2-(bis(4-hydroxy-3-methoxyphenyl)methyl)-3-(hydroxymethyl)butane-1,4-diol, (2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol, CHEMBL574120, 1073342-08-1 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGZVYTHCDLUFFA-HNNXBMFYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.854 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.306 |
| Compound Name | Daphneresinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7589990888888902 |
| Inchi | InChI=1S/C20H26O7/c1-26-18-7-12(3-5-16(18)24)20(15(11-23)14(9-21)10-22)13-4-6-17(25)19(8-13)27-2/h3-8,14-15,20-25H,9-11H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C(C2=CC(=C(C=C2)O)OC)[C@@H](CO)C(CO)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all