[6-[5-(3-Hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
| Internal ID | 9220c98b-e2d9-446b-a40b-9fcbf600a493 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [6-[5-(3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(C)(CCC2=C(C(CC3C2(CCCC3(C)C)C)OO)C)C=C)O)O)OC(=O)C |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(C)(CCC2=C(C(CC3C2(CCCC3(C)C)C)OO)C)C=C)O)O)OC(=O)C |
| InChI | InChI=1S/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,20-25,30-32H,1,10-15H2,2-8H3 |
| InChI Key | CYFQGASFWKNUEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O8 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [6-[5-(3-Hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8631bec0-8649-11ee-9052-83bf013e1550.jpg "2D Structure of [6-[5-(3-Hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.40% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.41% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.24% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.32% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.95% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.70% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.05% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.39% | 82.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.32% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.18% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.17% | 96.90% |
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.
| Aster spathulifolius |
| PubChem | 73880600 |
| LOTUS | LTS0071142 |
| wikiData | Q104972280 |