(1R,2R,3S,7R,11R,14S,15S,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone
| Internal ID | 889ce265-829f-4a8e-98da-2447b796205d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1R,2R,3S,7R,11R,14S,15S,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H28O8/c35-22-16-23(18-9-5-2-6-10-18)41-32-28(22)19-14-26(37)42-31(19)29-20-13-24-21(15-27(38)40-24)34(30(29)32,33(20)39)25(36)12-11-17-7-3-1-4-8-17/h1-12,19-21,23-24,29-31H,13-16H2/b12-11+/t19-,20-,21+,23-,24+,29+,30-,31-,34-/m1/s1 |
| InChI Key | YGCDQSYKYWKEBZ-WNOQBYHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H28O8 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,7R,11R,14S,15S,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/c0e256c0-8705-11ee-a12b-d3a16c405f38.jpg "2D Structure of (1R,2R,3S,7R,11R,14S,15S,16R,20S)-11-phenyl-15-[(E)-3-phenylprop-2-enoyl]-4,12,19-trioxahexacyclo[13.6.1.02,14.03,7.08,13.016,20]docos-8(13)-ene-5,9,18,22-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.8431 | 84.31% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7817 | 78.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8289 | 82.89% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.8720 | 87.20% |
| P-glycoprotein substrate | - | 0.6088 | 60.88% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | + | 0.6783 | 67.83% |
| CYP2C9 inhibition | - | 0.7161 | 71.61% |
| CYP2C19 inhibition | - | 0.7300 | 73.00% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.8774 | 87.74% |
| CYP2C8 inhibition | + | 0.7600 | 76.00% |
| CYP inhibitory promiscuity | - | 0.6582 | 65.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4554 | 45.54% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | - | 0.8925 | 89.25% |
| Skin irritation | - | 0.6677 | 66.77% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7373 | 73.73% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.7962 | 79.62% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4776 | 47.76% |
| Acute Oral Toxicity (c) | III | 0.3823 | 38.23% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.7578 | 75.78% |
| Thyroid receptor binding | - | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | + | 0.6916 | 69.16% |
| Aromatase binding | - | 0.4854 | 48.54% |
| PPAR gamma | + | 0.7715 | 77.15% |
| Honey bee toxicity | - | 0.7485 | 74.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 98.37% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.52% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.49% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.71% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.05% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.92% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.58% | 83.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.67% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.46% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.60% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.91% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101114933 |
| LOTUS | LTS0077256 |
| wikiData | Q105347989 |