methyl (1R,2S,5E,7E)-2-acetyloxy-1-methyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
| Internal ID | 8034d1e7-a7d8-4c80-99d2-f4bf24464375 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl (1R,2S,5E,7E)-2-acetyloxy-1-methyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O6/c1-15(2)17-8-10-18-7-6-14-23(4,29-22(18)26)20(28-16(3)24)13-12-19(11-9-17)21(25)27-5/h7,9,11,15,20H,6,8,10,12-14H2,1-5H3/b17-9+,19-11+/t20-,23+/m0/s1 |
| InChI Key | GCDVQIVAHBRSQZ-XMJLPXKFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,5E,7E)-2-acetyloxy-1-methyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/08650d90-8583-11ee-83a1-bba829efe0d8.jpg "2D Structure of methyl (1R,2S,5E,7E)-2-acetyloxy-1-methyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.5974 | 59.74% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7258 | 72.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8802 | 88.02% |
| P-glycoprotein inhibitior | + | 0.6935 | 69.35% |
| P-glycoprotein substrate | - | 0.7388 | 73.88% |
| CYP3A4 substrate | + | 0.6929 | 69.29% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.9082 | 90.82% |
| CYP3A4 inhibition | - | 0.7043 | 70.43% |
| CYP2C9 inhibition | - | 0.7760 | 77.60% |
| CYP2C19 inhibition | - | 0.7642 | 76.42% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.5999 | 59.99% |
| CYP2C8 inhibition | + | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7743 | 77.43% |
| Carcinogenicity (trinary) | Non-required | 0.6455 | 64.55% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8796 | 87.96% |
| Skin irritation | - | 0.6185 | 61.85% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7714 | 77.14% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | - | 0.6971 | 69.71% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7201 | 72.01% |
| Acute Oral Toxicity (c) | III | 0.5394 | 53.94% |
| Estrogen receptor binding | + | 0.7340 | 73.40% |
| Androgen receptor binding | + | 0.5462 | 54.62% |
| Thyroid receptor binding | - | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | + | 0.7277 | 72.77% |
| Aromatase binding | + | 0.5192 | 51.92% |
| PPAR gamma | + | 0.6400 | 64.00% |
| Honey bee toxicity | - | 0.7520 | 75.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.86% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 87.96% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.03% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.61% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.58% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.67% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.59% | 96.47% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.15% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.57% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.27% | 93.03% |
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 | 162844336 |
| LOTUS | LTS0010693 |
| wikiData | Q105006236 |