(2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101938902
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJODPRHPJQYTHX-NOIBPXHHSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.118 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.519 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2018858129032264 |
| Inchi | InChI=1S/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3/t12-,18+,19+,20-,21+,22+/m0/s1 |
| Smiles | COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all