[(1R,2S,5S,8R,9S,10S,11R,12R,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
| Internal ID | ead1fa9d-b148-401a-b927-86018713d9a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,5S,8R,9S,10S,11R,12R,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C |
| InChI | InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15+,17+,18-,19-,20+,21-,22+/m0/s1 |
| InChI Key | JMCGQPHJXFUMBU-AUWZKFDASA-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 | 0.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5S,8R,9S,10S,11R,12R,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/08c27820-854c-11ee-9194-cbd06346d0b0.jpg "2D Structure of [(1R,2S,5S,8R,9S,10S,11R,12R,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.00% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.28% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.51% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.66% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.58% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.92% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.25% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.36% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.51% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.49% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.06% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.92% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.18% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.45% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.32% | 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 japonicus |
| Isodon longitubus |
| Isodon parvifolius |
| Isodon trichocarpus |
| Isodon xerophilus |
| PubChem | 162945693 |
| LOTUS | LTS0083483 |
| wikiData | Q105131262 |