methyl (2E,8Z)-10-hydroxydeca-2,8-dien-4,6-diynoate
| Internal ID | dd7415ed-7b04-444e-88e6-05a800ba56cc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl (2E,8Z)-10-hydroxydeca-2,8-dien-4,6-diynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6-9,12H,10H2,1H3/b8-6-,9-7+ |
| InChI Key | KDEVFRDBFLWTKI-MKKAVFGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O3 |
| Molecular Weight | 190.19 g/mol |
| Exact Mass | 190.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.6135 | 61.35% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9063 | 90.63% |
| P-glycoprotein inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein substrate | - | 0.9345 | 93.45% |
| CYP3A4 substrate | - | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.9522 | 95.22% |
| CYP2C9 inhibition | - | 0.9350 | 93.50% |
| CYP2C19 inhibition | - | 0.9420 | 94.20% |
| CYP2D6 inhibition | - | 0.9714 | 97.14% |
| CYP1A2 inhibition | - | 0.8552 | 85.52% |
| CYP2C8 inhibition | - | 0.9255 | 92.55% |
| CYP inhibitory promiscuity | - | 0.9220 | 92.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5176 | 51.76% |
| Carcinogenicity (trinary) | Non-required | 0.6893 | 68.93% |
| Eye corrosion | + | 0.8883 | 88.83% |
| Eye irritation | - | 0.7148 | 71.48% |
| Skin irritation | + | 0.8079 | 80.79% |
| Skin corrosion | + | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7131 | 71.31% |
| Micronuclear | - | 0.9041 | 90.41% |
| Hepatotoxicity | - | 0.6163 | 61.63% |
| skin sensitisation | + | 0.4900 | 49.00% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7149 | 71.49% |
| Acute Oral Toxicity (c) | II | 0.5256 | 52.56% |
| Estrogen receptor binding | - | 0.8499 | 84.99% |
| Androgen receptor binding | - | 0.7329 | 73.29% |
| Thyroid receptor binding | - | 0.6224 | 62.24% |
| Glucocorticoid receptor binding | - | 0.7818 | 78.18% |
| Aromatase binding | - | 0.5642 | 56.42% |
| PPAR gamma | - | 0.8438 | 84.38% |
| Honey bee toxicity | - | 0.8769 | 87.69% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5521 | 55.21% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.70% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.32% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.96% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102418368 |
| LOTUS | LTS0201876 |
| wikiData | Q105139113 |