[(3R,4R,6S,8S,10S,14R,16S)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
| Internal ID | 85c32b55-ad70-4e29-bdf5-4da89036be93 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(3R,4R,6S,8S,10S,14R,16S)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CCC3C1(CC(C4(C(C3=C)CC(C4(C)C)O)O)O)CC2(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C2CC[C@@H]3C1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O |
| InChI | InChI=1S/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14?,15-,16-,17+,18-,20+,21?,22-/m0/s1 |
| InChI Key | RVBLUTOAMOFHON-DSALRGQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3R,4R,6S,8S,10S,14R,16S)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/151ac030-8327-11ee-949c-1d5f38323267.jpg "2D Structure of [(3R,4R,6S,8S,10S,14R,16S)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-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 | 96.86% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.20% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.02% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.08% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.81% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.49% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.56% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.06% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.02% | 98.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.55% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.02% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.80% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.07% | 95.50% |
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.
| Kalmia angustifolia |
| Rhododendron catawbiense |
| Rhododendron decorum |
| PubChem | 169142 |
| LOTUS | LTS0094965 |
| wikiData | Q82931295 |