(1S,2S,3R,4R,6R,8R,11R,13S)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione
| Internal ID | d2ceec64-e15e-4b8c-b4df-47976ffebe67 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,2S,3R,4R,6R,8R,11R,13S)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione |
| SMILES (Canonical) | CC1CC2C(C1=O)C=CC3C2C(C45C(C3)CC(CC4=O)OC5=O)CC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H](C1=O)C=C[C@@H]3[C@H]2[C@@H]([C@@]45[C@@H](C3)CC(CC4=O)OC5=O)CC(=O)C |
| InChI | InChI=1S/C22H26O5/c1-10-5-16-15(20(10)25)4-3-12-7-13-8-14-9-18(24)22(13,21(26)27-14)17(19(12)16)6-11(2)23/h3-4,10,12-17,19H,5-9H2,1-2H3/t10-,12+,13+,14?,15-,16+,17+,19-,22+/m1/s1 |
| InChI Key | ZKSMHLMCOSXDEO-XJDBMGNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O5 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3R,4R,6R,8R,11R,13S)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/3472f7f0-8656-11ee-93ec-092e610d856e.jpg "2D Structure of (1S,2S,3R,4R,6R,8R,11R,13S)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.5618 | 56.18% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5713 | 57.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8813 | 88.13% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8212 | 82.12% |
| P-glycoprotein inhibitior | - | 0.5209 | 52.09% |
| P-glycoprotein substrate | + | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.6667 | 66.67% |
| CYP2C9 inhibition | - | 0.9143 | 91.43% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.9671 | 96.71% |
| CYP1A2 inhibition | - | 0.9288 | 92.88% |
| CYP2C8 inhibition | + | 0.4592 | 45.92% |
| CYP inhibitory promiscuity | - | 0.8533 | 85.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5827 | 58.27% |
| Eye corrosion | - | 0.9657 | 96.57% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | - | 0.5803 | 58.03% |
| Skin corrosion | - | 0.8524 | 85.24% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6142 | 61.42% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6868 | 68.68% |
| skin sensitisation | - | 0.6996 | 69.96% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6421 | 64.21% |
| Acute Oral Toxicity (c) | III | 0.4863 | 48.63% |
| Estrogen receptor binding | + | 0.7788 | 77.88% |
| Androgen receptor binding | + | 0.7162 | 71.62% |
| Thyroid receptor binding | - | 0.6613 | 66.13% |
| Glucocorticoid receptor binding | + | 0.7377 | 73.77% |
| Aromatase binding | + | 0.5280 | 52.80% |
| PPAR gamma | + | 0.6053 | 60.53% |
| Honey bee toxicity | - | 0.8286 | 82.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9534 | 95.34% |
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 | 96.67% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.93% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.32% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.10% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.39% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.13% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.28% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.23% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.84% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.74% | 93.03% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.54% | 95.72% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
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 | 163185956 |
| LOTUS | LTS0070958 |
| wikiData | Q105378703 |