[(1R,2S,5S,8R,9S,10S,11R,15S,16S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
| Internal ID | 87a34107-fc4e-4f29-b1b6-210dd5bb9f69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,5S,8R,9S,10S,11R,15S,16S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C13C4CCC5C(C4(C(=O)C5=C)C(C2O)(OC3O)O)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CCC([C@@H]2[C@]13[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)[C@@]([C@H]2O)(O[C@@H]3O)O)O)(C)C |
| InChI | InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18-,20-,21-,22+/m0/s1 |
| InChI Key | WASCTSNYBVCLTC-SOQLEOGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5S,8R,9S,10S,11R,15S,16S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6eca2b00-8649-11ee-90c3-5ff240e4061e.jpg "2D Structure of [(1R,2S,5S,8R,9S,10S,11R,15S,16S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-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 | 99.58% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.14% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.08% | 95.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.71% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.44% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.14% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.02% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.69% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.60% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.59% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.46% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.17% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.08% | 95.56% |
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 | 135959292 |
| LOTUS | LTS0263191 |
| wikiData | Q105300443 |