(3,9,18-Trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl) acetate
| Internal ID | 65c2d38e-b59f-4f86-b967-71308ece368b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (3,9,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCCC23COC1(C45C3C(CC(C4O)C(=C)C5=O)O)O)(C)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(CCCC23COC1(C45C3C(CC(C4O)C(=C)C5=O)O)O)(C)C |
| InChI | InChI=1S/C22H30O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-15,17-18,24,26-27H,1,5-9H2,2-4H3 |
| InChI Key | QEEKWUGVLLUBQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (3,9,18-Trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b1c43820-83c0-11ee-a4c1-3d1b40f2f13d.jpg "2D Structure of (3,9,18-Trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl) 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 | 98.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.00% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.12% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.12% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.15% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.93% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.27% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.14% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.21% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.10% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.90% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.54% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.06% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.04% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.94% | 97.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.84% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.74% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.32% | 91.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.11% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.57% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 93.04% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.06% | 83.00% |
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.
| Isodon xerophilus |
| PubChem | 85153605 |
| LOTUS | LTS0063737 |
| wikiData | Q105219145 |