(1S,4R,8S,9R,10R,12R)-10-hydroxy-4,8,10-trimethyl-9-[2-[(2R,3S)-2-methyl-3-[(Z)-(3-methyl-5-oxofuran-2-ylidene)methyl]oxiran-2-yl]ethyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
| Internal ID | 32093051-7896-4738-80ea-17fd704c842c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,4R,8S,9R,10R,12R)-10-hydroxy-4,8,10-trimethyl-9-[2-[(2R,3S)-2-methyl-3-[(Z)-(3-methyl-5-oxofuran-2-ylidene)methyl]oxiran-2-yl]ethyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one |
| SMILES (Canonical) | CC1=CC(=O)OC1=CC2C(O2)(C)CCC3C4(CCCC5(C4C(CC3(C)O)OC5=O)C)C |
| SMILES (Isomeric) | CC\1=CC(=O)O/C1=C\[C@H]2[C@@](O2)(C)CC[C@@H]3[C@]4(CCC[C@@]5([C@@H]4[C@H](C[C@@]3(C)O)OC5=O)C)C |
| InChI | InChI=1S/C25H34O6/c1-14-11-19(26)29-15(14)12-18-25(5,31-18)10-7-17-22(2)8-6-9-23(3)20(22)16(30-21(23)27)13-24(17,4)28/h11-12,16-18,20,28H,6-10,13H2,1-5H3/b15-12-/t16-,17+,18-,20+,22+,23+,24+,25+/m0/s1 |
| InChI Key | SMFSXHJALNMWKP-MYMGEXQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1S,4R,8S,9R,10R,12R)-10-hydroxy-4,8,10-trimethyl-9-[2-[(2R,3S)-2-methyl-3-[(Z)-(3-methyl-5-oxofuran-2-ylidene)methyl]oxiran-2-yl]ethyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/59a4b8e0-85bc-11ee-9887-bb108f216abe.jpg "2D Structure of (1S,4R,8S,9R,10R,12R)-10-hydroxy-4,8,10-trimethyl-9-[2-[(2R,3S)-2-methyl-3-[(Z)-(3-methyl-5-oxofuran-2-ylidene)methyl]oxiran-2-yl]ethyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.17% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.62% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.23% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.04% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.97% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.11% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.42% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.24% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.74% | 94.73% |
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.
| Salvia hypoleuca |
| PubChem | 163190569 |
| LOTUS | LTS0097927 |
| wikiData | Q105255898 |