[(1S,2S,3S,5S,7R,8S,9S,10S,11R,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
| Internal ID | fe55c0eb-2c27-4f5c-9ca5-f01c776b5498 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,3S,5S,7R,8S,9S,10S,11R,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C3(C1C45CCCC(C4C(C3(OC5)O)OC(=O)C)(C)C)C(C2=C)O)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@@]3([C@@H]1[C@@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)OC(=O)C)(C)C)[C@@H](C2=C)O)O |
| InChI | InChI=1S/C24H34O8/c1-11-14-9-15(31-12(2)25)16-22-8-6-7-21(4,5)17(22)20(32-13(3)26)24(29,30-10-22)23(16,18(11)27)19(14)28/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18+,19+,20-,22-,23+,24+/m0/s1 |
| InChI Key | MXUAEXLFUVYPMG-WOJAUSQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,5S,7R,8S,9S,10S,11R,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/947dfc00-8507-11ee-ab15-a171e8b2dedf.jpg "2D Structure of [(1S,2S,3S,5S,7R,8S,9S,10S,11R,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-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 | 96.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.54% | 82.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.23% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.19% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.40% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.04% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.95% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.05% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.38% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.12% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.99% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.85% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.82% | 95.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.09% | 100.00% |
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 | 162930627 |
| LOTUS | LTS0081355 |
| wikiData | Q105174622 |