[(1S,2S,3S,5S,6R,8R,9S,10S,11R,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
| Internal ID | be89f71e-d258-4b7e-9736-e575a8282e57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,3S,5S,6R,8R,9S,10S,11R,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C3(C1C45CCCC(C4C(C3(OC5)O)O)(C)C)C2O)COC |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2[C@@H](C(=O)[C@@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@]3(OC5)O)O)(C)C)[C@@H]2O)COC |
| InChI | InChI=1S/C23H34O8/c1-11(24)31-14-8-12-13(9-29-4)18(26)22(17(12)25)15(14)21-7-5-6-20(2,3)16(21)19(27)23(22,28)30-10-21/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22+,23+/m0/s1 |
| InChI Key | GRMLBPAIEMVEHI-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 | 0.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,5S,6R,8R,9S,10S,11R,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/06419520-8599-11ee-be8e-d5b2a81ceecc.jpg "2D Structure of [(1S,2S,3S,5S,6R,8R,9S,10S,11R,18R)-9,10,18-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-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 | 98.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.24% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.28% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.00% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.70% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.56% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.57% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.79% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.51% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.90% | 93.04% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.10% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.89% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.74% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.75% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.67% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
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.
| Anadenanthera colubrina |
| Isodon xerophilus |
| PubChem | 162919282 |
| LOTUS | LTS0046383 |
| wikiData | Q104917948 |