Methyl 12-hydroxy-1,5-dimethyl-6-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.02,11.05,9.09,11]heptadec-15-ene-16-carboxylate
| Internal ID | 6173753e-f563-4acd-a543-ff991cc7794b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 12-hydroxy-1,5-dimethyl-6-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.02,11.05,9.09,11]heptadec-15-ene-16-carboxylate |
| SMILES (Canonical) | CC(C)C(C)C1C(O1)C(C)C2CCC34C2(CCC5C3(O4)C(C6CC5(C(=CC6=O)C(=O)OC)C)O)C |
| SMILES (Isomeric) | CC(C)C(C)C1C(O1)C(C)C2CCC34C2(CCC5C3(O4)C(C6CC5(C(=CC6=O)C(=O)OC)C)O)C |
| InChI | InChI=1S/C29H42O6/c1-14(2)15(3)22-23(34-22)16(4)18-8-11-28-27(18,6)10-9-21-26(5)13-17(24(31)29(21,28)35-28)20(30)12-19(26)25(32)33-7/h12,14-18,21-24,31H,8-11,13H2,1-7H3 |
| InChI Key | GQGRHHQOPCZNAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 12-hydroxy-1,5-dimethyl-6-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.02,11.05,9.09,11]heptadec-15-ene-16-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/77f18970-8154-11ee-8c7a-8bd0ce4f828b.jpg "2D Structure of Methyl 12-hydroxy-1,5-dimethyl-6-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.02,11.05,9.09,11]heptadec-15-ene-16-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | - | 0.6543 | 65.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7467 | 74.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.8117 | 81.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6353 | 63.53% |
| BSEP inhibitior | + | 0.6081 | 60.81% |
| P-glycoprotein inhibitior | + | 0.6232 | 62.32% |
| P-glycoprotein substrate | - | 0.5928 | 59.28% |
| CYP3A4 substrate | + | 0.6936 | 69.36% |
| CYP2C9 substrate | - | 0.8128 | 81.28% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.7248 | 72.48% |
| CYP2C9 inhibition | - | 0.6383 | 63.83% |
| CYP2C19 inhibition | - | 0.7511 | 75.11% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.6132 | 61.32% |
| CYP2C8 inhibition | + | 0.5513 | 55.13% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5818 | 58.18% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.5817 | 58.17% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4215 | 42.15% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | - | 0.7932 | 79.32% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6303 | 63.03% |
| Acute Oral Toxicity (c) | IV | 0.3174 | 31.74% |
| Estrogen receptor binding | + | 0.7753 | 77.53% |
| Androgen receptor binding | + | 0.7588 | 75.88% |
| Thyroid receptor binding | + | 0.5977 | 59.77% |
| Glucocorticoid receptor binding | + | 0.6701 | 67.01% |
| Aromatase binding | + | 0.6960 | 69.60% |
| PPAR gamma | + | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.8043 | 80.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6238 | 62.38% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.37% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.81% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.90% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.74% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.14% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.63% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.36% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162983631 |
| LOTUS | LTS0272268 |
| wikiData | Q104167384 |