(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
PubChem CID: 46834546
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| Compound Synonyms | CHEMBL1094139 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLHGSNPMCPSCLY-VQTJNVASSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.682 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.999 |
| Compound Name | (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7304396000000017 |
| Inchi | InChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3/t19-,20+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC)CC=C |
| 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