[10-Chloro-6-methyl-15-(4-methyl-6-oxo-2,5-dihydropyran-2-yl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-5-yl] acetate
| Internal ID | e5b4a9e7-aa00-41e2-9f8c-67d3e6a13c10 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [10-chloro-6-methyl-15-(4-methyl-6-oxo-2,5-dihydropyran-2-yl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-5-yl] acetate |
| SMILES (Canonical) | CC1=CC(OC(=O)C1)C2C3CC(O2)CCC(=CCC=C(C(CC(=O)O3)OC(=O)C)C)Cl |
| SMILES (Isomeric) | CC1=CC(OC(=O)C1)C2C3CC(O2)CCC(=CCC=C(C(CC(=O)O3)OC(=O)C)C)Cl |
| InChI | InChI=1S/C23H29ClO7/c1-13-9-19(30-21(26)10-13)23-20-11-17(29-23)8-7-16(24)6-4-5-14(2)18(28-15(3)25)12-22(27)31-20/h5-6,9,17-20,23H,4,7-8,10-12H2,1-3H3 |
| InChI Key | PJEGJKFSPOTQNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29ClO7 |
| Molecular Weight | 452.90 g/mol |
| Exact Mass | 452.1601810 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [10-Chloro-6-methyl-15-(4-methyl-6-oxo-2,5-dihydropyran-2-yl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ac58460-8576-11ee-95ea-094e1dd7b03f.jpg "2D Structure of [10-Chloro-6-methyl-15-(4-methyl-6-oxo-2,5-dihydropyran-2-yl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.6988 | 69.88% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6808 | 68.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8481 | 84.81% |
| OATP1B3 inhibitior | + | 0.8215 | 82.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | + | 0.7953 | 79.53% |
| P-glycoprotein substrate | - | 0.5402 | 54.02% |
| CYP3A4 substrate | + | 0.6766 | 67.66% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.8581 | 85.81% |
| CYP2C9 inhibition | - | 0.8068 | 80.68% |
| CYP2C19 inhibition | - | 0.7976 | 79.76% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.6439 | 64.39% |
| CYP2C8 inhibition | + | 0.6245 | 62.45% |
| CYP inhibitory promiscuity | - | 0.8102 | 81.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8501 | 85.01% |
| Carcinogenicity (trinary) | Non-required | 0.4845 | 48.45% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.6829 | 68.29% |
| Skin corrosion | - | 0.8817 | 88.17% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3857 | 38.57% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8540 | 85.40% |
| Acute Oral Toxicity (c) | III | 0.4046 | 40.46% |
| Estrogen receptor binding | + | 0.6325 | 63.25% |
| Androgen receptor binding | - | 0.5750 | 57.50% |
| Thyroid receptor binding | - | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | + | 0.8214 | 82.14% |
| Aromatase binding | - | 0.5899 | 58.99% |
| PPAR gamma | + | 0.6120 | 61.20% |
| Honey bee toxicity | - | 0.6810 | 68.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.51% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.75% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.76% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.89% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.21% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.12% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.11% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.17% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.87% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.79% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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 | 72509993 |
| LOTUS | LTS0037616 |
| wikiData | Q104194905 |