8-Chloro-11a-hydroxy-1,4a,11-trimethyl-7-methylidene-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tetradecahydrobenzo[4,5]oxireno[6,7]cyclodeca[1,2-b]furan-1,12-diyl diacetate
| Internal ID | a573c44e-bb55-4b73-b496-a04f16fedebe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (15-acetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-13-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29ClO9/c1-10-9-14-18(32-14)22(5)8-7-15(28)23(6,34-13(4)27)17(22)20(31-12(3)26)24(30)11(2)21(29)33-19(24)16(10)25/h7-8,11,14,16-20,30H,1,9H2,2-6H3 |
| InChI Key | CORHZFHADRTYDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO9 |
| Molecular Weight | 496.90 g/mol |
| Exact Mass | 496.1500102 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.40 |
| 132774-21-1 |
| DTXSID90927818 |
| 8-chloro-11a-hydroxy-1,4a,11-trimethyl-7-methylidene-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tetradecahydrobenzo[4,5]oxireno[6,7]cyclodeca[1,2-b]furan-1,12-diyl diacetate |
| Benz(4,5)oxireno(6,7)cyclodeca(1,2-b)furan-2,10(1H,4aH)-dione, 1,12-bis(acetyloxy)-8-chloro-4b,5a,6,7,8,8a,11,11a,12,12a-decahydro-11a- hydroxy-1,4a,11-trimethyl-7-methylene-, (1S,4aS,4bR,5aR,8S,8aR,11R,11aR,12S,12aS)- |
![2D Structure of 8-Chloro-11a-hydroxy-1,4a,11-trimethyl-7-methylidene-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tetradecahydrobenzo[4,5]oxireno[6,7]cyclodeca[1,2-b]furan-1,12-diyl diacetate](https://plantaedb.com/storage/docs/compounds/2023/11/08a5ee60-858a-11ee-a97b-7fdc6bc2e31d.jpg "2D Structure of 8-Chloro-11a-hydroxy-1,4a,11-trimethyl-7-methylidene-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tetradecahydrobenzo[4,5]oxireno[6,7]cyclodeca[1,2-b]furan-1,12-diyl diacetate")
| 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 | 97.67% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.77% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.39% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.18% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.83% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.28% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.21% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.79% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.80% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.69% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.65% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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| PubChem | 179890 |
| LOTUS | LTS0030149 |
| wikiData | Q82902506 |