2-[(3R,6R)-6-(8-hydroperoxy-4,8,12-trimethyltridec-11-enyl)-6-methyldioxan-3-yl]propanoic acid
| Internal ID | 756c4365-7b26-42cd-a0bc-da1ab5304c2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(3R,6R)-6-(8-hydroperoxy-4,8,12-trimethyltridec-11-enyl)-6-methyldioxan-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H44O6/c1-18(2)10-7-14-23(5,29-27)15-8-11-19(3)12-9-16-24(6)17-13-21(28-30-24)20(4)22(25)26/h10,19-21,27H,7-9,11-17H2,1-6H3,(H,25,26)/t19?,20?,21-,23?,24-/m1/s1 |
| InChI Key | SICMNVSTAIATCD-KCZWSHPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H44O6 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,6R)-6-(8-hydroperoxy-4,8,12-trimethyltridec-11-enyl)-6-methyldioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3r6r-6-8-hydroperoxy-4812-trimethyltridec-11-enyl-6-methyldioxan-3-ylpropanoic-acid.jpg "2D Structure of 2-[(3R,6R)-6-(8-hydroperoxy-4,8,12-trimethyltridec-11-enyl)-6-methyldioxan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8726 | 87.26% |
| Caco-2 | - | 0.6169 | 61.69% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7763 | 77.63% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6674 | 66.74% |
| P-glycoprotein inhibitior | - | 0.6210 | 62.10% |
| P-glycoprotein substrate | - | 0.6791 | 67.91% |
| CYP3A4 substrate | + | 0.6603 | 66.03% |
| CYP2C9 substrate | - | 0.5514 | 55.14% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.8505 | 85.05% |
| CYP2C9 inhibition | - | 0.6990 | 69.90% |
| CYP2C19 inhibition | - | 0.7258 | 72.58% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7496 | 74.96% |
| CYP2C8 inhibition | - | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7943 | 79.43% |
| Carcinogenicity (trinary) | Non-required | 0.6151 | 61.51% |
| Eye corrosion | - | 0.9611 | 96.11% |
| Eye irritation | - | 0.8676 | 86.76% |
| Skin irritation | - | 0.6688 | 66.88% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6249 | 62.49% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5890 | 58.90% |
| skin sensitisation | - | 0.6641 | 66.41% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6290 | 62.90% |
| Acute Oral Toxicity (c) | III | 0.5018 | 50.18% |
| Estrogen receptor binding | + | 0.6436 | 64.36% |
| Androgen receptor binding | - | 0.6195 | 61.95% |
| Thyroid receptor binding | + | 0.6171 | 61.71% |
| Glucocorticoid receptor binding | + | 0.5569 | 55.69% |
| Aromatase binding | + | 0.5703 | 57.03% |
| PPAR gamma | + | 0.6411 | 64.11% |
| Honey bee toxicity | - | 0.8469 | 84.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 | 96.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.21% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.54% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.12% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.42% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.25% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.84% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.75% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.60% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.75% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.37% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.67% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.17% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100955416 |
| LOTUS | LTS0262960 |
| wikiData | Q105253621 |