3-HYDROXY-5-(2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL)PHENYL beta-D-GLUCOPYRANOSIDE
PubChem CID: 11430133
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| Compound Synonyms | alpha,beta-Dihydrorhaponticin, 8VG7WAN2BW, 266997-59-5, 3-Hydroxy-5-(2-(3-hydroxy-4-methoxyphenyl)ethyl)phenyl beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-(2-(3-hydroxy-4-methoxyphenyl)ethyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, Dihydro-3,3-dihydroxy-5beta-D-O-glucopyranosyloxy-4-methoxystilbene, beta-D-Glucopyranoside, 3-hydroxy-5-(2-(3-hydroxy-4-methoxyphenyl)ethyl)phenyl, UNII-8VG7WAN2BW, CHEMBL111185, .BETA.-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-(2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL)PHENYL, 3-HYDROXY-5-(2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL)PHENYL .BETA.-D-GLUCOPYRANOSIDE, DIHYDRO-3,3-DIHYDROXY-5.BETA.-D-O-GLUCOPYRANOSYLOXY-4-METHOXYSTILBENE |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDZSRLULWTWRJK-YMQHIKHWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.422 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.447 |
| Compound Name | 3-HYDROXY-5-(2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL)PHENYL beta-D-GLUCOPYRANOSIDE |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.916766 |
| Inchi | InChI=1S/C21H26O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h4-9,17-27H,2-3,10H2,1H3/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all