Almiramide C
| Internal ID | 649628c0-e083-41d6-9d0b-7124bfbb17bd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H66N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h14,17,19-20,22-23,25-29,31-34H,1,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48)/t28-,29+,31+,32+,33+,34+/m1/s1 |
| InChI Key | QYTBDYVUMOVEHG-CWXFOQKSSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C40H66N6O6 |
| Molecular Weight | 727.00 g/mol |
| Exact Mass | 726.50438385 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| CHEMBL1095956 |
| DTXSID001319440 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9383 | 93.83% |
| Caco-2 | - | 0.8430 | 84.30% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4835 | 48.35% |
| OATP2B1 inhibitior | + | 0.7180 | 71.80% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8472 | 84.72% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.7993 | 79.93% |
| P-glycoprotein inhibitior | + | 0.7588 | 75.88% |
| P-glycoprotein substrate | + | 0.7894 | 78.94% |
| CYP3A4 substrate | + | 0.6535 | 65.35% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | - | 0.8375 | 83.75% |
| CYP3A4 inhibition | + | 0.7891 | 78.91% |
| CYP2C9 inhibition | - | 0.8072 | 80.72% |
| CYP2C19 inhibition | - | 0.7290 | 72.90% |
| CYP2D6 inhibition | - | 0.8977 | 89.77% |
| CYP1A2 inhibition | - | 0.8924 | 89.24% |
| CYP2C8 inhibition | - | 0.5767 | 57.67% |
| CYP inhibitory promiscuity | - | 0.9472 | 94.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.8928 | 89.28% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4431 | 44.31% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8733 | 87.33% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7095 | 70.95% |
| Acute Oral Toxicity (c) | III | 0.6888 | 68.88% |
| Estrogen receptor binding | + | 0.7881 | 78.81% |
| Androgen receptor binding | + | 0.6853 | 68.53% |
| Thyroid receptor binding | + | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.7402 | 74.02% |
| Aromatase binding | + | 0.6407 | 64.07% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.8093 | 80.93% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9732 | 97.32% |
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 | 99.54% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.17% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.35% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.36% | 90.24% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.20% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.77% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.18% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.08% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.97% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.37% | 96.37% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.78% | 100.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.65% | 93.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.92% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.78% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.71% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 82.67% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.21% | 93.03% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.80% | 93.04% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.57% | 89.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46237304 |
| LOTUS | LTS0067774 |
| wikiData | Q105230516 |