N-Methyl-valyl-amiclenomycin
| Internal ID | dbb133a7-507b-4292-9586-496bc9dd5db6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (6S)-6-amino-8-(4-aminocyclohexa-2,5-dien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid |
| SMILES (Canonical) | CC(CC1C=CC(C=C1)N)C(C(=O)CCCC(=O)O)(N)NC |
| SMILES (Isomeric) | CC(CC1C=CC(C=C1)N)[C@](C(=O)CCCC(=O)O)(N)NC |
| InChI | InChI=1S/C16H27N3O3/c1-11(10-12-6-8-13(17)9-7-12)16(18,19-2)14(20)4-3-5-15(21)22/h6-9,11-13,19H,3-5,10,17-18H2,1-2H3,(H,21,22)/t11?,12?,13?,16-/m0/s1 |
| InChI Key | IYJXSJJCXYNKBU-NPQGJGQUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H27N3O3 |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 96717-69-0 |
| (6S)-6-amino-8-(4-aminocyclohexa-2,5-dien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid |
| RefChem:163781 |
| MSD 235S2 |
| BA 2 |
| DTXSID70914382 |
| L-2-Amino-4-(4-amino-2,5-cyclohexadien-1-yl)-N-methyl-L-valylbutanoic acid |
| Butanoic acid, L-2-amino-4-(4-amino-2,5-cyclohexadien-1-yl)-N-methyl-L-valyl- |
| Butanoic acid, N-methyl-L-valyl-gamma-(4-amino-2,5-cyclohexadien-1-yl)-L-alpha-amino- |
| 6-Amino-8-(4-aminocyclohexa-2,5-dien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8894 | 88.94% |
| Caco-2 | - | 0.8072 | 80.72% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5404 | 54.04% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.8744 | 87.44% |
| P-glycoprotein substrate | - | 0.5691 | 56.91% |
| CYP3A4 substrate | - | 0.5101 | 51.01% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8342 | 83.42% |
| CYP3A4 inhibition | - | 0.8607 | 86.07% |
| CYP2C9 inhibition | - | 0.8568 | 85.68% |
| CYP2C19 inhibition | - | 0.8799 | 87.99% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.9066 | 90.66% |
| CYP2C8 inhibition | - | 0.8454 | 84.54% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9982 | 99.82% |
| Skin irritation | - | 0.7956 | 79.56% |
| Skin corrosion | - | 0.8829 | 88.29% |
| Ames mutagenesis | - | 0.7323 | 73.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6064 | 60.64% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6019 | 60.19% |
| skin sensitisation | - | 0.8377 | 83.77% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6202 | 62.02% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8574 | 85.74% |
| Acute Oral Toxicity (c) | III | 0.6727 | 67.27% |
| Estrogen receptor binding | + | 0.6704 | 67.04% |
| Androgen receptor binding | - | 0.6278 | 62.78% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8668 | 86.68% |
| Aromatase binding | + | 0.6568 | 65.68% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.5277 | 52.77% |
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 | 97.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.09% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.24% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.15% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.66% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.53% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.69% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.64% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.55% | 96.90% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.45% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.14% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 150455 |
| LOTUS | LTS0120664 |
| wikiData | Q82885177 |