Chloropestolide A
| Internal ID | 82faccc5-50e2-46fc-9536-946884f09b80 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | methyl (1'R,2R,4'S,5'R)-4'-chloro-5'-[2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl]-5-hydroxy-3'-methoxy-5',7-dimethyl-4,8'-dioxospiro[1,3-benzodioxine-2,7'-bicyclo[2.2.2]oct-2-ene]-1'-carboxylate |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC3(C(=O)C4(C(=CC3(CC4(C)C=C=C5CC(C6C(C5O)(O6)CC=C(C)C)O)C(=O)OC)OC)Cl)OC2=O)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)O[C@@]3(C(=O)[C@]4(C(=C[C@@]3(C[C@]4(C)C=C=C5C[C@@H]([C@H]6[C@@]([C@@H]5O)(O6)CC=C(C)C)O)C(=O)OC)OC)Cl)OC2=O)O |
| InChI | InChI=1S/C33H35ClO11/c1-16(2)7-10-31-24(37)18(13-20(36)25(31)44-31)8-9-29(4)15-30(28(40)42-6)14-22(41-5)32(29,34)27(39)33(30)43-21-12-17(3)11-19(35)23(21)26(38)45-33/h7,9,11-12,14,20,24-25,35-37H,10,13,15H2,1-6H3/t8?,20-,24+,25-,29-,30+,31+,32-,33-/m0/s1 |
| InChI Key | WNDQDJWJVKECHL-FFQJNGPYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H35ClO11 |
| Molecular Weight | 643.10 g/mol |
| Exact Mass | 642.1867896 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 3.10 |
| methyl (1'R,2R,4'S,5'R)-4'-chloro-5'-(2-((1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo(4.1.0)heptan-3-ylidene)ethenyl)-5-hydroxy-3'-methoxy-5',7-dimethyl-4,8'-dioxospiro(1,3-benzodioxine-2,7'-bicyclo(2.2.2)oct-2-ene)-1'-carboxylate |
| methyl (1'R,2R,4'S,5'R)-4'-chloro-5'-[2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl]-5-hydroxy-3'-methoxy-5',7-dimethyl-4,8'-dioxospiro[1,3-benzodioxine-2,7'-bicyclo[2.2.2]oct-2-ene]-1'-carboxylate |
| RefChem:125470 |
| CHEBI:205192 |
| 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 | 99.84% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.53% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 95.11% | 91.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.63% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.63% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.96% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.15% | 85.30% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.14% | 94.80% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.76% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.12% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.02% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.84% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.51% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.39% | 96.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.18% | 91.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.14% | 82.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.95% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.83% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.85% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.95% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.86% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.79% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.11% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
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 | 101483980 |
| LOTUS | LTS0081870 |
| wikiData | Q77422684 |