[(1R,2S,3S,5S,7R,8S,9S,10S,11R)-3,7,9-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
| Internal ID | b6929eff-d28e-4b6e-bebb-d475fa8493cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,3S,5S,7R,8S,9S,10S,11R)-3,7,9-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCCC23COC1(C45C3C(CC(C4)C(=C)C5O)O)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3[C@H](C[C@H](C4)C(=C)[C@H]5O)O)O |
| InChI | InChI=1S/C22H32O6/c1-11-13-8-14(24)15-20-7-5-6-19(3,4)16(20)18(28-12(2)23)22(26,27-10-20)21(15,9-13)17(11)25/h13-18,24-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,17-,18+,20-,21+,22-/m1/s1 |
| InChI Key | RVGUSIYBDZFWQY-UNIHPGIPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5S,7R,8S,9S,10S,11R)-3,7,9-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c2610250-85c2-11ee-8093-a9d0986568e1.jpg "2D Structure of [(1R,2S,3S,5S,7R,8S,9S,10S,11R)-3,7,9-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-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 | 96.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.68% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.37% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.02% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.80% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.91% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.73% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.72% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.71% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.03% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.46% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.09% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.53% | 95.38% |
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 ternifolius |
| PubChem | 163058245 |
| LOTUS | LTS0075761 |
| wikiData | Q105246025 |