[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
| Internal ID | 67c44191-aca5-4c88-9165-9775624a0a04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
| IUPAC Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C(C4)O)(C)C)O)(C)O)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O |
| InChI | InChI=1S/C22H36O7/c1-11(23)29-16-9-21-10-19(4,26)12(17(21)25)6-7-13(21)20(5,27)14-8-15(24)18(2,3)22(14,16)28/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1 |
| InChI Key | FAQBWQCBGONEEW-VGBBEZPXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H36O7 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a7b278a0-83dc-11ee-a0ef-d785b08b22b0.jpg "2D Structure of [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate")
| 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 | 96.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.19% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.98% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.91% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.94% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.72% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.09% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.29% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.24% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.49% | 96.77% |
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 molle |
| PubChem | 11464082 |
| LOTUS | LTS0248214 |
| wikiData | Q104992383 |