(E)-6-Chloro-10,11-dehydrocurvularin
| Internal ID | 32710487-eaee-44ea-af85-ab68c6e8ba83 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5S,9Z)-14-chloro-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17ClO5/c1-9-5-3-2-4-6-11(18)14-10(8-13(20)22-9)7-12(19)15(17)16(14)21/h4,6-7,9,19,21H,2-3,5,8H2,1H3/b6-4-/t9-/m0/s1 |
| InChI Key | UQSXUWXEMMUFMK-RNEXMXFGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H17ClO5 |
| Molecular Weight | 324.75 g/mol |
| Exact Mass | 324.0764513 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (5S,9Z)-14-chloro-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraene-3,11-dione |
| (5S,9Z)-14-chloro-13,15-dihydroxy-5-methyl-4-oxabicyclo(10.4.0)hexadeca-1(16),9,12,14-tetraene-3,11-dione |
| RefChem:70031 |
| CHEBI:212189 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | + | 0.7047 | 70.47% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6310 | 63.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.6694 | 66.94% |
| P-glycoprotein inhibitior | - | 0.9072 | 90.72% |
| P-glycoprotein substrate | - | 0.8385 | 83.85% |
| CYP3A4 substrate | + | 0.5972 | 59.72% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | + | 0.5609 | 56.09% |
| CYP2C9 inhibition | - | 0.7123 | 71.23% |
| CYP2C19 inhibition | - | 0.7910 | 79.10% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | + | 0.5601 | 56.01% |
| CYP2C8 inhibition | - | 0.7732 | 77.32% |
| CYP inhibitory promiscuity | - | 0.8326 | 83.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7624 | 76.24% |
| Carcinogenicity (trinary) | Non-required | 0.5168 | 51.68% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.7633 | 76.33% |
| Skin irritation | - | 0.6052 | 60.52% |
| Skin corrosion | - | 0.8654 | 86.54% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5344 | 53.44% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7114 | 71.14% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7498 | 74.98% |
| Acute Oral Toxicity (c) | III | 0.3164 | 31.64% |
| Estrogen receptor binding | + | 0.8456 | 84.56% |
| Androgen receptor binding | + | 0.7698 | 76.98% |
| Thyroid receptor binding | - | 0.5716 | 57.16% |
| Glucocorticoid receptor binding | + | 0.8374 | 83.74% |
| Aromatase binding | + | 0.7571 | 75.71% |
| PPAR gamma | + | 0.8757 | 87.57% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.37% | 95.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.04% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.81% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.48% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.38% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.04% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.00% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.87% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.48% | 96.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.42% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.33% | 85.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.78% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.64% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.49% | 86.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.46% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587126 |
| LOTUS | LTS0165539 |
| wikiData | Q77521875 |