[(2R,2aS,4aR,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
| Internal ID | 66d3d83a-7ff5-4223-b4ca-bca10d627522 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aR,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[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(=CC4C3CC(C4)(C)C)C=O)O)C |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1Cl)O)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@@H]4[C@@H]3CC(C4)(C)C)C=O)O)C |
| InChI | InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3/t12-,14-,17+,22+,23-/m0/s1 |
| InChI Key | UHFQTECWVLYLBG-INPRQFCHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H27ClO6 |
| Molecular Weight | 434.90 g/mol |
| Exact Mass | 434.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [(2R,2aS,4aR,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0f2e9650-8254-11ee-abcd-172560b30625.jpg "2D Structure of [(2R,2aS,4aR,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[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 | 97.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.75% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.90% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.89% | 93.03% |
| CHEMBL3194 | P02766 | Transthyretin | 85.39% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.64% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.21% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.09% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.74% | 92.94% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.80% | 83.57% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.04% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.80% | 98.11% |
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.
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| There are no matching plants. |
| PubChem | 163039517 |
| LOTUS | LTS0047050 |
| wikiData | Q105272862 |