[2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
| Internal ID | deb360ec-bc7e-46da-8855-899f56ca774e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate |
| SMILES (Canonical) | CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(C(C4C3CC(C4)(C)C)O)CO)O)C |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(C(C4C3CC(C4)(C)C)O)CO)O)C |
| InChI | InChI=1S/C23H31ClO7/c1-10-17(14(26)5-15(27)18(10)24)20(29)31-16-8-22(4)12-7-21(2,3)6-11(12)19(28)13(9-25)23(16,22)30/h5,11-13,16,19,25-28,30H,6-9H2,1-4H3 |
| InChI Key | DEMXZQWBLZZLIK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31ClO7 |
| Molecular Weight | 454.90 g/mol |
| Exact Mass | 454.1758310 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6cc88950-861c-11ee-934f-8fa198c4d31c.jpg "2D Structure of [2a,4-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.07% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.41% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.12% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.95% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.65% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.33% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.86% | 96.61% |
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.
| There are no matching plants. |
| PubChem | 76799406 |
| LOTUS | LTS0211331 |
| wikiData | Q103818314 |