Methyl 10-hydroxy-10-(3-octa-2,5-dienyloxiran-2-yl)deca-5,8-dienoate
| Internal ID | ea1cb00c-c82b-4f53-8b2e-25ecf9c69dc7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl 10-hydroxy-10-(3-octa-2,5-dienyloxiran-2-yl)deca-5,8-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3 |
| InChI Key | TZZBJXZCAVSJCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9040 | 90.40% |
| Caco-2 | - | 0.5860 | 58.60% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5734 | 57.34% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.7241 | 72.41% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6230 | 62.30% |
| P-glycoprotein inhibitior | - | 0.4759 | 47.59% |
| P-glycoprotein substrate | - | 0.7825 | 78.25% |
| CYP3A4 substrate | + | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.5926 | 59.26% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.7797 | 77.97% |
| CYP2C8 inhibition | - | 0.7518 | 75.18% |
| CYP inhibitory promiscuity | - | 0.8271 | 82.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8215 | 82.15% |
| Carcinogenicity (trinary) | Non-required | 0.7504 | 75.04% |
| Eye corrosion | - | 0.9331 | 93.31% |
| Eye irritation | - | 0.9475 | 94.75% |
| Skin irritation | - | 0.6146 | 61.46% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6454 | 64.54% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7446 | 74.46% |
| skin sensitisation | - | 0.6529 | 65.29% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7019 | 70.19% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7619 | 76.19% |
| Acute Oral Toxicity (c) | III | 0.5322 | 53.22% |
| Estrogen receptor binding | + | 0.7446 | 74.46% |
| Androgen receptor binding | - | 0.8697 | 86.97% |
| Thyroid receptor binding | - | 0.6264 | 62.64% |
| Glucocorticoid receptor binding | - | 0.4821 | 48.21% |
| Aromatase binding | - | 0.6594 | 65.94% |
| PPAR gamma | + | 0.5468 | 54.68% |
| Honey bee toxicity | - | 0.8659 | 86.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8675 | 86.75% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.05% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.68% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.93% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.70% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.48% | 94.73% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 83.61% | 90.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.61% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.44% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.89% | 98.59% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.71% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.14% | 89.34% |
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 | 85121102 |
| LOTUS | LTS0260538 |
| wikiData | Q105268498 |