19-Ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.13,7.19,16.01,23.010,15.024,32.027,31.020,36]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione
| Internal ID | f3aff80b-4450-4ee2-9be2-9102d3e1cda0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 19-ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.13,7.19,16.01,23.010,15.024,32.027,31.020,36]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione |
| SMILES (Canonical) | CC1CC(C2C3C4C(C2(C1)C)C(=CC(C4C(=C5C6C7C(=O)C(=C8C(C(OC8(C7(OC6(CC9=CC(=CC=C9)O3)NC5=O)O)O)C)C)C)O)(C)C=C)C)C |
| SMILES (Isomeric) | CC1CC(C2C3C4C(C2(C1)C)C(=CC(C4C(=C5C6C7C(=O)C(=C8C(C(OC8(C7(OC6(CC9=CC(=CC=C9)O3)NC5=O)O)O)C)C)C)O)(C)C=C)C)C |
| InChI | InChI=1S/C43H53NO8/c1-10-39(8)17-21(4)29-27-33(39)36(46)28-32-34-35(45)23(6)31-22(5)24(7)51-42(31,48)43(34,49)52-41(32,44-38(28)47)18-25-12-11-13-26(15-25)50-37(27)30-20(3)14-19(2)16-40(29,30)9/h10-13,15,17,19-20,22,24,27,29-30,32-34,37,46,48-49H,1,14,16,18H2,2-9H3,(H,44,47) |
| InChI Key | OKCSFSJTCWBHDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H53NO8 |
| Molecular Weight | 711.90 g/mol |
| Exact Mass | 711.37711765 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 19-Ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.13,7.19,16.01,23.010,15.024,32.027,31.020,36]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e7256920-7f0d-11ee-bc2e-fd1e79942bdc.jpg "2D Structure of 19-Ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.13,7.19,16.01,23.010,15.024,32.027,31.020,36]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9520 | 95.20% |
| Caco-2 | - | 0.8449 | 84.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.4701 | 47.01% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | + | 0.7780 | 77.80% |
| P-glycoprotein substrate | + | 0.7584 | 75.84% |
| CYP3A4 substrate | + | 0.7347 | 73.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.8370 | 83.70% |
| CYP2C9 inhibition | - | 0.8160 | 81.60% |
| CYP2C19 inhibition | - | 0.8275 | 82.75% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.8814 | 88.14% |
| CYP2C8 inhibition | + | 0.7328 | 73.28% |
| CYP inhibitory promiscuity | - | 0.7552 | 75.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.5395 | 53.95% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.7329 | 73.29% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5295 | 52.95% |
| skin sensitisation | - | 0.8124 | 81.24% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4824 | 48.24% |
| Acute Oral Toxicity (c) | III | 0.3968 | 39.68% |
| Estrogen receptor binding | + | 0.7894 | 78.94% |
| Androgen receptor binding | + | 0.7669 | 76.69% |
| Thyroid receptor binding | + | 0.6136 | 61.36% |
| Glucocorticoid receptor binding | + | 0.7847 | 78.47% |
| Aromatase binding | + | 0.6286 | 62.86% |
| PPAR gamma | + | 0.7489 | 74.89% |
| Honey bee toxicity | - | 0.6954 | 69.54% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 | 98.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.60% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.59% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.53% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.90% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.52% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.11% | 99.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 92.08% | 89.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.78% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.06% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.62% | 92.88% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.27% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 88.67% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.47% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.15% | 91.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.05% | 93.99% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.01% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.07% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.30% | 85.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.99% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.82% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.49% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.46% | 92.94% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.62% | 92.98% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.02% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814694 |
| LOTUS | LTS0048705 |
| wikiData | Q105193475 |