[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
| Internal ID | f7b806f1-00d2-462d-9df7-9dcf593a41f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4OC(=O)C)C(=C)C5=O)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4OC(=O)C)C(=C)C5=O)O)(C)C |
| InChI | InChI=1S/C24H32O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,18(11)27)20(14)32-13(3)26)19(28)17(22)21(4,5)9-8-16(22)31-12(2)25/h14-17,19-20,28-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,19-,20+,22+,23-,24+/m0/s1 |
| InChI Key | AHBBDHRVZDAVTA-KIPGZEETSA-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 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/98fc9680-8531-11ee-aa0d-135f10bcec3a.jpg "2D Structure of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.78% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.95% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.22% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.81% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.22% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.40% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.57% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.69% | 82.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.36% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.51% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.74% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.68% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.42% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.28% | 89.50% |
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 rubescens |
| PubChem | 102152318 |
| LOTUS | LTS0044978 |
| wikiData | Q104912154 |