(1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
| Internal ID | 62322cbc-3fea-400a-8a6a-3e559e319bea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C34C2C(=O)C(C(C3O)C(=C)C4=O)O)O)C)C=O |
| SMILES (Isomeric) | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)C=O |
| InChI | InChI=1S/C20H26O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h8,10-13,15,17,22-23,26H,1,4-7H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1 |
| InChI Key | YSIQZGSHAOVHTQ-OMNYJYFXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d7fd4ce0-85eb-11ee-b82c-8fd26299c356.jpg "2D Structure of (1R,2R,4S,5S,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde")
| 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 | 92.77% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.23% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.18% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.90% | 82.69% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.53% | 99.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.12% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.59% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.10% | 95.88% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.45% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.08% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.08% | 94.78% |
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 macrocalyx |
| Isodon phyllostachys |
| Isodon scoparius |
| PubChem | 163010750 |
| LOTUS | LTS0053065 |
| wikiData | Q105359682 |