(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid
| Internal ID | 4571a97f-e0c8-4b22-8c83-d776799166f9 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid |
| SMILES (Canonical) | CC12CCCC3(C1C(C45C3CC(CC4)(C(=C)C5)O)C(=O)O)COC2=O |
| SMILES (Isomeric) | C[C@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@](CC4)(C(=C)C5)O)C(=O)O)COC2=O |
| InChI | InChI=1S/C20H26O5/c1-11-8-18-6-7-20(11,24)9-12(18)19-5-3-4-17(2,16(23)25-10-19)14(19)13(18)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14-,17+,18-,19-,20-/m1/s1 |
| InChI Key | AOCGDEBRRYMQKN-ZLIQWIABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/578bd440-80b9-11ee-8ffe-e9bff719d3c2.jpg "2D Structure of (1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.58% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.54% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.24% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.17% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.18% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.62% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.36% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.95% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.79% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.74% | 97.09% |
| PubChem | 162848967 |
| LOTUS | LTS0212256 |
| wikiData | Q104915535 |