(4Z,6Z,8E,10Z,14E,16Z)-11-bromo-3,12-dihydroxy-2,2,4,10-tetramethylicosa-4,6,8,10,14,16-hexaen-18-ynamide
| Internal ID | eaeaca4b-66b7-4097-ba6f-ca4ca35aa67e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | (4Z,6Z,8E,10Z,14E,16Z)-11-bromo-3,12-dihydroxy-2,2,4,10-tetramethylicosa-4,6,8,10,14,16-hexaen-18-ynamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32BrNO3/c1-6-7-8-9-10-14-17-20(27)21(25)18(2)15-12-11-13-16-19(3)22(28)24(4,5)23(26)29/h8-16,20,22,27-28H,17H2,1-5H3,(H2,26,29)/b9-8-,13-11-,14-10+,15-12+,19-16-,21-18- |
| InChI Key | KTNNRPLYLIYUHM-BLTGXSQISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32BrNO3 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 461.15656 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.6900 | 69.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5683 | 56.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9140 | 91.40% |
| P-glycoprotein inhibitior | - | 0.4531 | 45.31% |
| P-glycoprotein substrate | - | 0.5638 | 56.38% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.8262 | 82.62% |
| CYP2C9 inhibition | - | 0.7088 | 70.88% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.7229 | 72.29% |
| CYP2C8 inhibition | - | 0.5991 | 59.91% |
| CYP inhibitory promiscuity | - | 0.5809 | 58.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5835 | 58.35% |
| Carcinogenicity (trinary) | Non-required | 0.4396 | 43.96% |
| Eye corrosion | - | 0.9600 | 96.00% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7129 | 71.29% |
| Skin corrosion | - | 0.8978 | 89.78% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8897 | 88.97% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8054 | 80.54% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7309 | 73.09% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6056 | 60.56% |
| Acute Oral Toxicity (c) | III | 0.6170 | 61.70% |
| Estrogen receptor binding | + | 0.8059 | 80.59% |
| Androgen receptor binding | - | 0.7040 | 70.40% |
| Thyroid receptor binding | + | 0.7044 | 70.44% |
| Glucocorticoid receptor binding | + | 0.6663 | 66.63% |
| Aromatase binding | + | 0.7829 | 78.29% |
| PPAR gamma | + | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.7594 | 75.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6886 | 68.86% |
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 | 94.19% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.60% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.78% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.66% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.79% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.60% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.47% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.95% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.54% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.23% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.75% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9868964 |
| LOTUS | LTS0265837 |
| wikiData | Q105145880 |