(1R,2S)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
PubChem CID: 46887085
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| Compound Synonyms | CHEMBL1094647 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2S)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXRLOIQOINZSOU-XZOQPEGZSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.434 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.671 |
| Compound Name | (1R,2S)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.506037670588237 |
| Inchi | InChI=1S/C24H34O10/c1-30-19-11-16(6-7-18(19)33-17(12-26)13-27)23(29)22(14-28)34-24-20(31-2)9-15(5-4-8-25)10-21(24)32-3/h6-7,9-11,17,22-23,25-29H,4-5,8,12-14H2,1-3H3/t22-,23+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)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