Abenquine B2
| Internal ID | 82a94670-a5c4-4bd6-a991-a83b178e6b66 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18N2O5/c1-4-7(2)13(14(20)21)16-10-6-11(18)9(5-12(10)19)15-8(3)17/h5-7,13,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,13-/m0/s1 |
| InChI Key | HONBKAYKRFUJAC-GRSHUZJTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18N2O5 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-methylpentanoic acid |
| (2S)-2-((4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino)-3-methylpentanoic acid |
| (2S)-2-((4-((1-hydroxyethylidene)amino)-3,6-dioxocyclohexa-1,4-dien-1-yl)amino)-3-methylpentanoate |
| (2S)-2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoate |
| RefChem:108492 |
| CHEBI:203518 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7395 | 73.95% |
| Caco-2 | - | 0.7441 | 74.41% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7707 | 77.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8386 | 83.86% |
| P-glycoprotein inhibitior | - | 0.9469 | 94.69% |
| P-glycoprotein substrate | - | 0.7661 | 76.61% |
| CYP3A4 substrate | - | 0.5967 | 59.67% |
| CYP2C9 substrate | + | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.5596 | 55.96% |
| CYP2C9 inhibition | - | 0.7073 | 70.73% |
| CYP2C19 inhibition | - | 0.7522 | 75.22% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.9299 | 92.99% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.8683 | 86.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7810 | 78.10% |
| Carcinogenicity (trinary) | Non-required | 0.6234 | 62.34% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9689 | 96.89% |
| Skin irritation | - | 0.7967 | 79.67% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6505 | 65.05% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8681 | 86.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6297 | 62.97% |
| Acute Oral Toxicity (c) | III | 0.5916 | 59.16% |
| Estrogen receptor binding | - | 0.7224 | 72.24% |
| Androgen receptor binding | - | 0.5785 | 57.85% |
| Thyroid receptor binding | - | 0.6881 | 68.81% |
| Glucocorticoid receptor binding | - | 0.6525 | 65.25% |
| Aromatase binding | - | 0.5691 | 56.91% |
| PPAR gamma | + | 0.5728 | 57.28% |
| Honey bee toxicity | - | 0.9796 | 97.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 95.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.77% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.78% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.81% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.23% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.81% | 95.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.15% | 97.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.59% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.28% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56834468 |
| LOTUS | LTS0227809 |
| wikiData | Q77378389 |