(3,4,6,7,9,14-Hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl) acetate
| Internal ID | 18176638-75b4-4ea9-bad8-f053a557800e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
| IUPAC Name | (3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl) acetate |
| SMILES (Canonical) | CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C(C(C4(C)C)O)O)O)O)CC2(C)O |
| SMILES (Isomeric) | CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C(C(C4(C)C)O)O)O)O)CC2(C)O |
| InChI | InChI=1S/C22H36O8/c1-10(23)30-17-11-6-7-12-20(5,28)15-14(25)16(26)18(2,3)22(15,29)13(24)8-21(12,17)9-19(11,4)27/h11-17,24-29H,6-9H2,1-5H3 |
| InChI Key | LKSCFTKFQYQCKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O8 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (3,4,6,7,9,14-Hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3467914-hexahydroxy-55914-tetramethyl-16-tetracyclo11210110048hexadecanyl-acetate.jpg "2D Structure of (3,4,6,7,9,14-Hexahydroxy-5,5,9,14-tetramethyl-16-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 | 97.74% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.75% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.83% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.63% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.05% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.60% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.80% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.96% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.74% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.93% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.62% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.53% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.18% | 93.00% |
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 | 73657335 |
| LOTUS | LTS0194255 |
| wikiData | Q105153250 |