5,10,16-Trihydroxy-2,3-epoxygrayanotoxane-6,14-diyl diacetate
| Internal ID | 51acd6d5-a00b-4282-b130-f04729fa4d60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids |
| IUPAC Name | [(3R,4R,6R,8S,9S,10R,11R,14S,15R)-17-acetyloxy-4,10,15-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC23C[C@@]([C@H](C2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O |
| InChI | InChI=1S/C24H36O8/c1-11(25)30-15-9-23-10-21(5,27)13(18(23)31-12(2)26)7-8-14(23)22(6,28)17-16-19(32-16)20(3,4)24(15,17)29/h13-19,27-29H,7-10H2,1-6H3/t13-,14-,15+,16-,17-,18?,19-,21+,22+,23?,24+/m0/s1 |
| InChI Key | BQXZYRJBFJGDSL-IDMDAGKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O8 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.80 |
| 26116-88-1 |
| 5,10,16-Trihydroxy-2,3-epoxygrayanotoxane-6,14-diyl diacetate |
| 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 | 96.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.00% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.75% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.91% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.82% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.47% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.41% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.18% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
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.
| Rhododendron catawbiense |
| Rhododendron molle |
| PubChem | 198050 |
| LOTUS | LTS0096062 |
| wikiData | Q105101485 |