19-But-1-enyl-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
| Internal ID | e10e5485-ce26-4f99-acbf-b3b834efcce9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 19-but-1-enyl-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H67NO11/c1-10-11-13-26-14-12-15-34(54-37-19-18-33(44(5)6)24(3)51-37)23(2)38(46)32-20-29-27(31(32)22-36(45)53-26)16-17-28-30(29)21-35(39(28)47)55-43-42(50-9)41(49-8)40(48-7)25(4)52-43/h11,13,16-17,20,23-31,33-35,37,39-43,47H,10,12,14-15,18-19,21-22H2,1-9H3 |
| InChI Key | WTWYLKDXRVGIMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H67NO11 |
| Molecular Weight | 774.00 g/mol |
| Exact Mass | 773.47141195 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 19-But-1-enyl-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0b002850-8634-11ee-bc9a-15161b1e4914.jpg "2D Structure of 19-But-1-enyl-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9407 | 94.07% |
| Caco-2 | - | 0.8325 | 83.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5943 | 59.43% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8027 | 80.27% |
| OATP1B3 inhibitior | + | 0.8984 | 89.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.7889 | 78.89% |
| P-glycoprotein substrate | + | 0.7456 | 74.56% |
| CYP3A4 substrate | + | 0.7205 | 72.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.7736 | 77.36% |
| CYP2C9 inhibition | - | 0.8028 | 80.28% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.8411 | 84.11% |
| CYP1A2 inhibition | - | 0.7396 | 73.96% |
| CYP2C8 inhibition | + | 0.6311 | 63.11% |
| CYP inhibitory promiscuity | - | 0.7951 | 79.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4810 | 48.10% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | - | 0.7319 | 73.19% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7636 | 76.36% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7547 | 75.47% |
| Acute Oral Toxicity (c) | III | 0.5745 | 57.45% |
| Estrogen receptor binding | + | 0.7865 | 78.65% |
| Androgen receptor binding | + | 0.6762 | 67.62% |
| Thyroid receptor binding | - | 0.5480 | 54.80% |
| Glucocorticoid receptor binding | + | 0.7043 | 70.43% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | + | 0.7442 | 74.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8310 | 83.10% |
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 | 97.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.48% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.19% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.15% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.54% | 98.59% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 86.53% | 97.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.33% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.42% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.34% | 91.19% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.08% | 97.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.79% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.79% | 97.05% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.67% | 83.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 81.34% | 96.76% |
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 | 72623627 |
| LOTUS | LTS0049227 |
| wikiData | Q105312837 |