[(1S,2S,5S,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
| Internal ID | e9621068-860b-456a-88e0-edd6170edcb2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5S,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(C5=O)COC)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4O)[C@@H](C5=O)COC)O)(C)C |
| InChI | InChI=1S/C23H34O8/c1-11(24)31-15-7-8-20(2,3)16-19(27)23(28)22-14(21(15,16)10-30-23)6-5-12(17(22)25)13(9-29-4)18(22)26/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22+,23+/m0/s1 |
| InChI Key | LKQZANFJJKHPQL-ULCVOCRNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O8 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a198e4c0-8570-11ee-95f8-c908d238f30d.jpg "2D Structure of [(1S,2S,5S,6R,8R,9S,10S,11R,15S,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.20% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.53% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.92% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.61% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.73% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.04% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.71% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.20% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.16% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.57% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.89% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.28% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.75% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.72% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.56% | 89.50% |
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 adenolomus |
| PubChem | 102090472 |
| LOTUS | LTS0058687 |
| wikiData | Q105153222 |