[(1S,2S,5R,7R,8S,9R,10S,11R,15S)-9-acetyloxy-10,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-yl] acetate
| Internal ID | c3f9462d-dcbf-4a93-b2ea-6e9a7846d315 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5R,7R,8S,9R,10S,11R,15S)-9-acetyloxy-10,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(CCC5(C)C)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)O)O)OC(=O)C |
| InChI | InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(31-14(3)26,23(16,10-15)20(12)30-13(2)25)19(28)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17+,18-,19+,20-,22-,23+,24+/m1/s1 |
| InChI Key | IJWPGQMWHXFVFV-OWNLZNTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5R,7R,8S,9R,10S,11R,15S)-9-acetyloxy-10,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/97d4ce10-8554-11ee-a2be-fbc08c0185e8.jpg "2D Structure of [(1S,2S,5R,7R,8S,9R,10S,11R,15S)-9-acetyloxy-10,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.13% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.78% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.18% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.19% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.12% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.62% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.21% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.35% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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 |
| PubChem | 100965149 |
| LOTUS | LTS0135301 |
| wikiData | Q105114188 |