Amycomicin
| Internal ID | 6acf11bf-0513-40d8-926e-07bce0a6a8b6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (13S)-13-hydroxy-13-[(2S,3S)-3-isocyano-3-[(E)-prop-1-enyl]oxiran-2-yl]-8-oxotridecanoic acid |
| SMILES (Canonical) | CC=CC1(C(O1)C(CCCCC(=O)CCCCCCC(=O)O)O)[N+]#[C-] |
| SMILES (Isomeric) | C/C=C/[C@]1([C@@H](O1)[C@H](CCCCC(=O)CCCCCCC(=O)O)O)[N+]#[C-] |
| InChI | InChI=1S/C19H29NO5/c1-3-14-19(20-2)18(25-19)16(22)12-9-8-11-15(21)10-6-4-5-7-13-17(23)24/h3,14,16,18,22H,4-13H2,1H3,(H,23,24)/b14-3+/t16-,18-,19-/m0/s1 |
| InChI Key | AKFABNWZLVRRIF-SVTOFIQFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H29NO5 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 91.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8550 | 85.50% |
| Caco-2 | - | 0.6085 | 60.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.6856 | 68.56% |
| P-glycoprotein inhibitior | - | 0.6367 | 63.67% |
| P-glycoprotein substrate | - | 0.7878 | 78.78% |
| CYP3A4 substrate | + | 0.5732 | 57.32% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9697 | 96.97% |
| CYP2C9 inhibition | - | 0.8541 | 85.41% |
| CYP2C19 inhibition | - | 0.7976 | 79.76% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.8384 | 83.84% |
| CYP2C8 inhibition | - | 0.7497 | 74.97% |
| CYP inhibitory promiscuity | - | 0.9678 | 96.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7442 | 74.42% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6525 | 65.25% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7771 | 77.71% |
| Acute Oral Toxicity (c) | III | 0.6116 | 61.16% |
| Estrogen receptor binding | + | 0.5869 | 58.69% |
| Androgen receptor binding | - | 0.6917 | 69.17% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | + | 0.5586 | 55.86% |
| Aromatase binding | - | 0.6253 | 62.53% |
| PPAR gamma | + | 0.7051 | 70.51% |
| Honey bee toxicity | - | 0.8812 | 88.12% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4747 | 47.47% |
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 | 98.31% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.79% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.76% | 92.26% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.92% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.50% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.31% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.07% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.97% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.96% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.60% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.94% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.31% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.53% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.58% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.04% | 92.50% |
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 | 146684601 |
| LOTUS | LTS0139188 |
| wikiData | Q104913594 |