Myxalamide A
| Internal ID | 52747ad4-a490-477a-a41a-97ac418b4727 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19-,23+,24-,25-/m0/s1 |
| InChI Key | GDEZZTBHSFKRJN-CCICZWJZSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C26H41NO3 |
| Molecular Weight | 415.60 g/mol |
| Exact Mass | 415.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| Myxalamide A |
| 86934-09-0 |
| (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyloctadeca-2,4,6,8,10,14-hexaenamide |
| DTXSID001318066 |
| 2,4,6,8,10,14-Octadecahexaenamide, 13-hydroxy-N-(2-hydroxy-1-methylethyl)-2,10,12,14,16-pentamethyl-, (12R-(N(S*),2E,4E,6Z,8E,10E,12R*,13R*,14E,16S*))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.6642 | 66.42% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5772 | 57.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8285 | 82.85% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7571 | 75.71% |
| P-glycoprotein inhibitior | + | 0.6642 | 66.42% |
| P-glycoprotein substrate | - | 0.6204 | 62.04% |
| CYP3A4 substrate | + | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | - | 0.7806 | 78.06% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.8451 | 84.51% |
| CYP2D6 inhibition | - | 0.8046 | 80.46% |
| CYP1A2 inhibition | - | 0.6403 | 64.03% |
| CYP2C8 inhibition | - | 0.8399 | 83.99% |
| CYP inhibitory promiscuity | - | 0.7992 | 79.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9414 | 94.14% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7679 | 76.79% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4567 | 45.67% |
| Acute Oral Toxicity (c) | III | 0.6328 | 63.28% |
| Estrogen receptor binding | + | 0.7332 | 73.32% |
| Androgen receptor binding | - | 0.6818 | 68.18% |
| Thyroid receptor binding | + | 0.6845 | 68.45% |
| Glucocorticoid receptor binding | - | 0.5102 | 51.02% |
| Aromatase binding | + | 0.6751 | 67.51% |
| PPAR gamma | + | 0.5422 | 54.22% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7641 | 76.41% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.12% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.66% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.10% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.27% | 97.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.51% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.98% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.79% | 95.58% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.05% | 87.45% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.44% | 80.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.22% | 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 | 6440913 |
| LOTUS | LTS0195669 |
| wikiData | Q76386782 |