Methylsyringin
PubChem CID: 15108321
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| Compound Synonyms | Methylsyringin, 139742-20-4, beta-D-Glucopyranoside, 2,6-dimethoxy-4-[(1E)-3-methoxy-1-propen-1-yl]phenyl, CHEMBL3236505, DTXSID301148753, HY-N10120, AKOS040756728, DA-65411, CS-0256280, E80675, 2,6-Dimethoxy-4-[(1E)-3-methoxy-1-propen-1-yl]phenyl I(2)-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C18H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDZYNPVXUQIVAO-LSUNSJSKSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.363 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.195 |
| Compound Name | Methylsyringin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.387005844444445 |
| Inchi | InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1 |
| Smiles | COC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all