[(1R,2S,8S,9R,10S,11S,12R,13S)-13-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
| Internal ID | 7a702625-0e95-4203-82b0-ead25d775239 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,8S,9R,10S,11S,12R,13S)-13-acetyloxy-9,10-dihydroxy-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)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1([C@H](CC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CCC(C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C |
| InChI | InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15?,16-,17-,18+,20-,21+,22+,23-,24-/m0/s1 |
| InChI Key | SLUROFCVEYCYDJ-BYIKJKJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.20 |
| Q27138711 |
![2D Structure of [(1R,2S,8S,9R,10S,11S,12R,13S)-13-acetyloxy-9,10-dihydroxy-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/efecb920-82ea-11ee-9494-b1eb61c03594.jpg "2D Structure of [(1R,2S,8S,9R,10S,11S,12R,13S)-13-acetyloxy-9,10-dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.90% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.48% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.91% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.09% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.17% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.98% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.82% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.98% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.87% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.21% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.46% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.93% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.81% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.31% | 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 eriocalyx |
| Zanthoxylum ailanthoides |
| PubChem | 139031631 |
| LOTUS | LTS0094294 |
| wikiData | Q104995692 |