(7-Acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl) acetate
| Internal ID | 0ae0bc6f-c9f8-4f20-9a9e-3835f923a391 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(C=CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(C=CC(=O)C23COC1(C45C3CCC(C4)C(=C)C5OC(=O)C)O)(C)C |
| InChI | InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3 |
| InChI Key | VIZWMBLJPXPZSQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.80 |
| 51419-51-3 |
![2D Structure of (7-Acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-10-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/219afcb0-856b-11ee-8c74-c19d2fa68771.jpg "2D Structure of (7-Acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.64% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.73% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.13% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.95% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.99% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.94% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.45% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.61% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.70% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.09% | 93.00% |
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 eriocalyx |
| Isodon henryi |
| Isodon longitubus |
| Isodon nervosus |
| PubChem | 5147765 |
| LOTUS | LTS0169872 |
| wikiData | Q105287118 |