dimethyl (5Z,11Z)-10-hydroxy-1-methoxy-3-(3-methylbut-2-enyl)-8-oxo-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate
| Internal ID | 2b6363d7-fc23-41e4-87e9-a554ae9048e9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | dimethyl (5Z,11Z)-10-hydroxy-1-methoxy-3-(3-methylbut-2-enyl)-8-oxo-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate |
| SMILES (Canonical) | CC(=CCC1CC=C(CC(=O)CC(C=C2C=C(C(C1)(O2)OC)C(=O)OC)O)C(=O)OC)C |
| SMILES (Isomeric) | CC(=CCC1C/C=C(/CC(=O)CC(/C=C\2/C=C(C(C1)(O2)OC)C(=O)OC)O)\C(=O)OC)C |
| InChI | InChI=1S/C24H32O8/c1-15(2)6-7-16-8-9-17(22(27)29-3)10-18(25)11-19(26)12-20-13-21(23(28)30-4)24(14-16,31-5)32-20/h6,9,12-13,16,19,26H,7-8,10-11,14H2,1-5H3/b17-9-,20-12- |
| InChI Key | BPHHSKBMUAZYAR-PVPIGOEKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of dimethyl (5Z,11Z)-10-hydroxy-1-methoxy-3-(3-methylbut-2-enyl)-8-oxo-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/404a3780-8584-11ee-80a0-51d680a6358d.jpg "2D Structure of dimethyl (5Z,11Z)-10-hydroxy-1-methoxy-3-(3-methylbut-2-enyl)-8-oxo-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | + | 0.5204 | 52.04% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7110 | 71.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8316 | 83.16% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | + | 0.7536 | 75.36% |
| P-glycoprotein substrate | - | 0.5118 | 51.18% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8974 | 89.74% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8230 | 82.30% |
| CYP2C19 inhibition | - | 0.8574 | 85.74% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.7352 | 73.52% |
| CYP2C8 inhibition | + | 0.6019 | 60.19% |
| CYP inhibitory promiscuity | - | 0.8697 | 86.97% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9225 | 92.25% |
| Carcinogenicity (trinary) | Non-required | 0.4888 | 48.88% |
| Eye corrosion | - | 0.9694 | 96.94% |
| Eye irritation | - | 0.9084 | 90.84% |
| Skin irritation | - | 0.6050 | 60.50% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4327 | 43.27% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7812 | 78.12% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7068 | 70.68% |
| Acute Oral Toxicity (c) | III | 0.3938 | 39.38% |
| Estrogen receptor binding | + | 0.7454 | 74.54% |
| Androgen receptor binding | + | 0.5546 | 55.46% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | + | 0.8664 | 86.64% |
| Aromatase binding | + | 0.6223 | 62.23% |
| PPAR gamma | + | 0.7090 | 70.90% |
| Honey bee toxicity | - | 0.6355 | 63.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9345 | 93.45% |
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 | 98.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.66% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.98% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.76% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.44% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.17% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.04% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.35% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.87% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.04% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.96% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
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 | 100964981 |
| LOTUS | LTS0177515 |
| wikiData | Q104942272 |