3-Azaniumyl-4,5-dihydroxy-6-((1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)amino)-6-oxohexanoate
| Internal ID | c858a565-fdf5-474c-96c7-44205ec15e8a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | 3-amino-4,5-dihydroxy-6-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25) |
| InChI Key | LOXFXXGTOVWWQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28N2O8 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.18456586 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| Amicoumacin B |
| 3-amino-4,5-dihydroxy-6-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid |
| 3-amino-4,5-dihydroxy-5-[[1-(8-hydroxy-1-oxo-isochroman-3-yl)-3-methyl -butyl]carbamoyl]pentanoic acid |
| Hexonic acid, 3-amino-2,3,6-trideoxy-6-((1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)amino)-6-oxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6858 | 68.58% |
| Caco-2 | - | 0.7663 | 76.63% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4351 | 43.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9046 | 90.46% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | - | 0.8651 | 86.51% |
| P-glycoprotein inhibitior | - | 0.7131 | 71.31% |
| P-glycoprotein substrate | + | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.6125 | 61.25% |
| CYP2C9 substrate | + | 0.5823 | 58.23% |
| CYP2D6 substrate | - | 0.8141 | 81.41% |
| CYP3A4 inhibition | - | 0.9404 | 94.04% |
| CYP2C9 inhibition | - | 0.8973 | 89.73% |
| CYP2C19 inhibition | - | 0.8364 | 83.64% |
| CYP2D6 inhibition | - | 0.8840 | 88.40% |
| CYP1A2 inhibition | - | 0.8095 | 80.95% |
| CYP2C8 inhibition | - | 0.8030 | 80.30% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9769 | 97.69% |
| Skin irritation | - | 0.8159 | 81.59% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.5228 | 52.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6533 | 65.33% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4527 | 45.27% |
| Acute Oral Toxicity (c) | III | 0.5902 | 59.02% |
| Estrogen receptor binding | + | 0.7587 | 75.87% |
| Androgen receptor binding | + | 0.5980 | 59.80% |
| Thyroid receptor binding | - | 0.4924 | 49.24% |
| Glucocorticoid receptor binding | + | 0.6113 | 61.13% |
| Aromatase binding | - | 0.5760 | 57.60% |
| PPAR gamma | + | 0.6655 | 66.55% |
| Honey bee toxicity | - | 0.9205 | 92.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6947 | 69.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.88% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.31% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.52% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.27% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.70% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.30% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.64% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.44% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 84.55% | 97.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.95% | 97.06% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.90% | 96.37% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.52% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.01% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 158248 |
| LOTUS | LTS0062808 |
| wikiData | Q105154974 |