2-(3-Hydroxy-4-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)hexopyranoside
PubChem CID: 21668724
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| Compound Synonyms | CHEMBL462940, DTXSID20933684, AKOS040751401, 2-(3-Hydroxy-4-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)hexopyranoside |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C21H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMRYSDPTALIPSP-MGXJDOAZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.595 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.307 |
| Compound Name | 2-(3-Hydroxy-4-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)hexopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4115904545454558 |
| Inchi | InChI=1S/C21H32O12/c1-9-14(24)16(26)17(27)21(31-9)33-19-15(25)13(8-22)32-20(18(19)28)30-6-5-10-3-4-12(29-2)11(23)7-10/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17+,18+,19-,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)OC)O)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all