[2,8-Dihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | 9044a3ec-78b2-4b21-92bd-92e62c610bc8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [2,8-dihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CCC3C1(C(CC4C3(C(CCC4(C)C)O)CO)O)C(=O)C2=C |
| SMILES (Isomeric) | CC(=O)OC1C2CCC3C1(C(CC4C3(C(CCC4(C)C)O)CO)O)C(=O)C2=C |
| InChI | InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-23)15(20(3,4)8-7-16(21)25)9-17(26)22(14,18(11)27)19(13)28-12(2)24/h13-17,19,23,25-26H,1,5-10H2,2-4H3 |
| InChI Key | SGMVNPUFSPNYBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [2,8-Dihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/57d108a0-8732-11ee-9cfd-dfe1a1d23678.jpg "2D Structure of [2,8-Dihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.75% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.73% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.84% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.52% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.85% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.43% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.61% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.09% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.61% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.79% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.21% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.40% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
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.
| Isodon umbrosus |
| PubChem | 14313604 |
| LOTUS | LTS0081066 |
| wikiData | Q105252403 |