dimethyl (1R,2S,3S,5R,9R,10R,12S)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate
| Internal ID | b741fb9f-c68f-4309-abe7-c63df2758c8e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | dimethyl (1R,2S,3S,5R,9R,10R,12S)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O8/c1-11(2)13-8-23(30-6)15(20(26)29-5)9-22(31-23)14(13)7-12(19(25)28-4)17-16(24)10-21(3,27)18(17)22/h7,9,13-14,16-18,24,27H,1,8,10H2,2-6H3/t13-,14+,16+,17?,18-,21-,22-,23-/m0/s1 |
| InChI Key | PTMUIPNQECHBJB-URSMIQMBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of dimethyl (1R,2S,3S,5R,9R,10R,12S)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4ad758d0-874e-11ee-afd8-51ffdaa26808.jpg "2D Structure of dimethyl (1R,2S,3S,5R,9R,10R,12S)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.5566 | 55.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4691 | 46.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4595 | 45.95% |
| P-glycoprotein inhibitior | - | 0.4689 | 46.89% |
| P-glycoprotein substrate | + | 0.5790 | 57.90% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | + | 0.5104 | 51.04% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.8402 | 84.02% |
| CYP2C8 inhibition | + | 0.4783 | 47.83% |
| CYP inhibitory promiscuity | - | 0.8529 | 85.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4758 | 47.58% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9151 | 91.51% |
| Skin irritation | - | 0.6053 | 60.53% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5993 | 59.93% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7641 | 76.41% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | III | 0.3226 | 32.26% |
| Estrogen receptor binding | + | 0.7749 | 77.49% |
| Androgen receptor binding | + | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.8131 | 81.31% |
| Aromatase binding | + | 0.6376 | 63.76% |
| PPAR gamma | + | 0.7290 | 72.90% |
| Honey bee toxicity | - | 0.7278 | 72.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9558 | 95.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.75% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.71% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.49% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.23% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.80% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.79% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100993124 |
| LOTUS | LTS0142483 |
| wikiData | Q105214751 |