[(1R,2S,5R,8S,9S,10S,11S,12R,13S)-9,10,13-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 | 699a0b86-e28b-4946-9748-f32b708d8cc9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,5R,8S,9S,10S,11S,12R,13S)-9,10,13-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(C(CCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1([C@H](CC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C |
| InChI | InChI=1S/C22H30O7/c1-11-13-4-5-14-20-7-6-15(24)19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(14,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15+,16-,18+,19-,20-,21+,22-/m1/s1 |
| InChI Key | RDUBGKXEERDQGT-CWSOUXQPSA-N |
| Popularity | 1 reference 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,5R,8S,9S,10S,11S,12R,13S)-9,10,13-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/2023/11/21523920-853a-11ee-9919-81c404e5274c.jpg "2D Structure of [(1R,2S,5R,8S,9S,10S,11S,12R,13S)-9,10,13-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 | 94.89% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.19% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.26% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.32% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.62% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.95% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.24% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.03% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.36% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.03% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.78% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.55% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.78% | 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 trichocarpus |
| PubChem | 15886327 |
| LOTUS | LTS0079576 |
| wikiData | Q105234472 |