Grayanoside B
| Internal ID | b32fda06-fbda-4662-8ab6-025d10f83c66 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6S,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C(CC2C1(C(CC34CC(CCC3C2=C)C(C4)(C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C |
| SMILES (Isomeric) | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| InChI | InChI=1S/C26H42O9/c1-12-14-6-5-13-8-25(14,11-24(13,4)32)9-17(28)26(33)15(12)7-18(23(26,2)3)35-22-21(31)20(30)19(29)16(10-27)34-22/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,18+,19-,20+,21-,22+,24-,25-,26+/m1/s1 |
| InChI Key | ANXMAYKAWZAHMB-CMCDTBIBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -0.30 |
| Grayanoside-b |
| 5H6FZG4L2D |
| 70474-75-8 |
| (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(((1R,3R,4R,6S,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo(11.2.1.0^(1,10).0^(4,8))hexadecan-6-yl)oxy)oxane-3,4,5-triol |
| UNII-5H6FZG4L2D |
| CHEMBL4587558 |
| AKOS040734487 |
| (3beta,6beta)-5,6,16-Trihydroxygrayanotox-10(20)-en-3-yl beta-D-glucopyranoside |
| beta-D-Glucopyranoside, (3beta,6beta)-5,6,16-trihydroxygrayanotox-10(20)-en-3-yl |
| (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3R,4R,6S,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]oxane-3,4,5-triol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.81% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.67% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.31% | 97.79% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.20% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.04% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.49% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.67% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.67% | 92.94% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.60% | 99.43% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.13% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.10% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Pieris japonica |
| Rhododendron japonoheptamerum |
| PubChem | 101316949 |
| LOTUS | LTS0152791 |
| wikiData | Q104395997 |