(2E,4E,6Z,8E,10E,12R,13R,14E)-13-Hydroxy-N-((1S)-2-hydroxy-1-methylethyl)-2,10,12,14,16-pentamethyl-2,4,6,8,10,14-heptadecahexaenamide
| Internal ID | c771eb24-03e1-4b79-b1bb-8f6deb3150ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1 |
| InChI Key | QQZJCNSHAVQKIC-DDKJXSSXSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C25H39NO3 |
| Molecular Weight | 401.60 g/mol |
| Exact Mass | 401.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| Myxalamide B |
| 86934-10-3 |
| (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide |
| AC1NQZGN |
| LS-74176 |
| CHEBI:31873 |
| DTXSID201101936 |
| 2,4,6,8,10,14-Heptadecahexaenamide, 13-hydroxy-N-(2-hydroxy-1-methylethyl)-2,10,12,14,16-pentamethyl-, (12R-(N(S*),2E,4E,6Z,8E,10E,12R*,13R*,14E))- |
| Q27114701 |
| (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(1S)-2-hydroxy-1-methyl-ethyl]-2,10,12,14,16-pentamethyl-heptadeca-2,4,6,8,10,14-hexaenamide |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6387 | 63.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6657 | 66.57% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6068 | 60.68% |
| P-glycoprotein inhibitior | - | 0.4503 | 45.03% |
| P-glycoprotein substrate | - | 0.6625 | 66.25% |
| CYP3A4 substrate | + | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.8526 | 85.26% |
| CYP2C9 inhibition | - | 0.7911 | 79.11% |
| CYP2C19 inhibition | - | 0.8366 | 83.66% |
| CYP2D6 inhibition | - | 0.8631 | 86.31% |
| CYP1A2 inhibition | - | 0.7768 | 77.68% |
| CYP2C8 inhibition | - | 0.8934 | 89.34% |
| CYP inhibitory promiscuity | - | 0.8592 | 85.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9229 | 92.29% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7877 | 78.77% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | - | 0.9111 | 91.11% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6041 | 60.41% |
| Acute Oral Toxicity (c) | III | 0.6567 | 65.67% |
| Estrogen receptor binding | + | 0.7389 | 73.89% |
| Androgen receptor binding | - | 0.6770 | 67.70% |
| Thyroid receptor binding | + | 0.6657 | 66.57% |
| Glucocorticoid receptor binding | - | 0.5129 | 51.29% |
| Aromatase binding | + | 0.6923 | 69.23% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8458 | 84.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.7663 | 76.63% |
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 | 93.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.10% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.59% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.55% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.17% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.04% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.47% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.07% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.14% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.23% | 87.45% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.06% | 80.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.10% | 93.56% |
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 | 5282085 |
| LOTUS | LTS0250764 |
| wikiData | Q27114701 |