(1R,2R)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3,5-dimethoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
PubChem CID: 46887052
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| Compound Synonyms | CHEMBL1094141 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3,5-dimethoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFBOEYGGPYVKBR-DHIUTWEWSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.316 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.551 |
| Compound Name | (1R,2R)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3,5-dimethoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5927890666666684 |
| Inchi | InChI=1S/C25H36O11/c1-31-18-8-15(6-5-7-26)9-19(32-2)25(18)36-22(14-29)23(30)16-10-20(33-3)24(21(11-16)34-4)35-17(12-27)13-28/h8-11,17,22-23,26-30H,5-7,12-14H2,1-4H3/t22-,23-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)OC(CO)CO)OC)O)OC)CCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all