[(1S,3R,4R,6S,8R,9R,10R,13R,14R,16S)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
| Internal ID | 76a63454-e785-4a4f-8981-4330adb00bec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
| IUPAC Name | [(1S,3R,4R,6S,8R,9R,10R,13R,14R,16S)-3,4,6,9,14-pentahydroxy-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)CC(C4(C)C)O)O)O)CC2(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O |
| InChI | InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14-,15+,16-,17+,19-,20-,21+,22+/m1/s1 |
| InChI Key | NXCYBYJXCJWMRY-CQQHHOICSA-N |
| Popularity | 0 references 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,8R,9R,10R,13R,14R,16S)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f7bf98d0-8543-11ee-9e9d-516b0bab6180.jpg "2D Structure of [(1S,3R,4R,6S,8R,9R,10R,13R,14R,16S)-3,4,6,9,14-pentahydroxy-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 | 95.60% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.24% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.80% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.44% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.72% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.30% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.73% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.57% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.36% | 82.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.23% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.16% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.85% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.79% | 95.89% |
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 |
| PubChem | 162873377 |
| LOTUS | LTS0273184 |
| wikiData | Q105186948 |