19-But-1-enyl-6-hydroxy-15-(5-hydroxy-6-methyloxan-2-yl)oxy-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 | 5b7b276f-6d7e-4783-b850-4cae0c8fad3a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 19-but-1-enyl-6-hydroxy-15-(5-hydroxy-6-methyloxan-2-yl)oxy-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/C41H62O12/c1-8-9-11-24-12-10-13-32(52-35-17-16-31(42)22(3)49-35)21(2)36(44)30-18-27-25(29(30)20-34(43)51-24)14-15-26-28(27)19-33(37(26)45)53-41-40(48-7)39(47-6)38(46-5)23(4)50-41/h9,11,14-15,18,21-29,31-33,35,37-42,45H,8,10,12-13,16-17,19-20H2,1-7H3 |
| InChI Key | RTBRSAGOCZNHHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H62O12 |
| Molecular Weight | 746.90 g/mol |
| Exact Mass | 746.42412741 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 19-But-1-enyl-6-hydroxy-15-(5-hydroxy-6-methyloxan-2-yl)oxy-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/2023/11/8d3d7f40-8430-11ee-baf7-cb8cbe767114.jpg "2D Structure of 19-But-1-enyl-6-hydroxy-15-(5-hydroxy-6-methyloxan-2-yl)oxy-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 | + | 0.9653 | 96.53% |
| Caco-2 | - | 0.8426 | 84.26% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7758 | 77.58% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.7955 | 79.55% |
| OATP1B3 inhibitior | + | 0.8889 | 88.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9844 | 98.44% |
| P-glycoprotein inhibitior | + | 0.7524 | 75.24% |
| P-glycoprotein substrate | + | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.7070 | 70.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9038 | 90.38% |
| CYP3A4 inhibition | - | 0.7843 | 78.43% |
| CYP2C9 inhibition | - | 0.8830 | 88.30% |
| CYP2C19 inhibition | - | 0.8750 | 87.50% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.8739 | 87.39% |
| CYP2C8 inhibition | + | 0.6921 | 69.21% |
| CYP inhibitory promiscuity | - | 0.8685 | 86.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5596 | 55.96% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.5563 | 55.63% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.5124 | 51.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6830 | 68.30% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6974 | 69.74% |
| Acute Oral Toxicity (c) | II | 0.3671 | 36.71% |
| Estrogen receptor binding | + | 0.8167 | 81.67% |
| Androgen receptor binding | + | 0.6789 | 67.89% |
| Thyroid receptor binding | - | 0.5710 | 57.10% |
| Glucocorticoid receptor binding | + | 0.6832 | 68.32% |
| Aromatase binding | + | 0.5462 | 54.62% |
| PPAR gamma | + | 0.6896 | 68.96% |
| Honey bee toxicity | + | 0.6008 | 60.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8933 | 89.33% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.07% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.22% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.25% | 97.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.02% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 85.65% | 97.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.57% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.83% | 83.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.21% | 86.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.07% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.05% | 98.59% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.91% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 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 | 162945156 |
| LOTUS | LTS0268911 |
| wikiData | Q105245042 |