[(1R,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
| Internal ID | fb67eaf3-6db3-45f8-b21c-3bf9555da48e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(C1C45COC3(C(C4C(CCC5O)(C)C)O)O)C(=O)C2=C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)C(=O)C2=C |
| InChI | InChI=1S/C22H30O7/c1-10-12-7-13(29-11(2)23)15-20-9-28-22(27,21(15,8-12)17(10)25)18(26)16(20)19(3,4)6-5-14(20)24/h12-16,18,24,26-27H,1,5-9H2,2-4H3/t12-,13+,14+,15+,16-,18+,20+,21+,22-/m1/s1 |
| InChI Key | YJYNZCZZOPKSEI-MDXYCKEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-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/e8d20c30-8540-11ee-b53c-b7fffa092604.jpg "2D Structure of [(1R,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-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 | 94.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.37% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.63% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.24% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.95% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.02% | 98.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.91% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.11% | 97.28% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.99% | 94.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.90% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.42% | 92.94% |
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 parvifolius |
| PubChem | 102185216 |
| LOTUS | LTS0136976 |
| wikiData | Q105349549 |