Arphamenine B
| Internal ID | f0c91115-6b56-42ca-924e-87f33daed173 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N4O4/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20) |
| InChI Key | RRJCLYMGCZJLBQ-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C16H24N4O4 |
| Molecular Weight | 336.39 g/mol |
| Exact Mass | 336.17975526 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| NSC601074 |
| SCHEMBL1781981 |
| NSC-601074 |
| 5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8942 | 89.42% |
| Caco-2 | - | 0.7465 | 74.65% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8786 | 87.86% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6011 | 60.11% |
| P-glycoprotein inhibitior | - | 0.7302 | 73.02% |
| P-glycoprotein substrate | - | 0.6417 | 64.17% |
| CYP3A4 substrate | - | 0.5110 | 51.10% |
| CYP2C9 substrate | + | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.7286 | 72.86% |
| CYP3A4 inhibition | - | 0.9033 | 90.33% |
| CYP2C9 inhibition | - | 0.9448 | 94.48% |
| CYP2C19 inhibition | - | 0.9148 | 91.48% |
| CYP2D6 inhibition | - | 0.9018 | 90.18% |
| CYP1A2 inhibition | - | 0.7105 | 71.05% |
| CYP2C8 inhibition | - | 0.6170 | 61.70% |
| CYP inhibitory promiscuity | - | 0.9875 | 98.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6677 | 66.77% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6408 | 64.08% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6458 | 64.58% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6235 | 62.35% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.6146 | 61.46% |
| Androgen receptor binding | + | 0.6920 | 69.20% |
| Thyroid receptor binding | + | 0.5720 | 57.20% |
| Glucocorticoid receptor binding | + | 0.6885 | 68.85% |
| Aromatase binding | + | 0.5265 | 52.65% |
| PPAR gamma | + | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.9161 | 91.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3897 | 38.97% |
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 | 95.91% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.68% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.94% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 91.12% | 97.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.84% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.47% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.20% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.99% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.99% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.58% | 90.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.50% | 97.93% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.08% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.20% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.45% | 95.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.15% | 97.23% |
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 | 353295 |
| LOTUS | LTS0105691 |
| wikiData | Q105244123 |