L-Agaridoxin
| Internal ID | aa68717f-db5f-44e3-b155-68064f027d09 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18) |
| InChI Key | HJLNKWYSKFDHDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14N2O5 |
| Molecular Weight | 254.24 g/mol |
| Exact Mass | 254.09027155 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| GDHB |
| CHEBI:168667 |
| 2-amino-5-(3,4-dihydroxyanilino)-5-oxopentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7838 | 78.38% |
| Caco-2 | - | 0.9319 | 93.19% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.4803 | 48.03% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9231 | 92.31% |
| CYP3A4 substrate | - | 0.6686 | 66.86% |
| CYP2C9 substrate | - | 0.6404 | 64.04% |
| CYP2D6 substrate | - | 0.7582 | 75.82% |
| CYP3A4 inhibition | - | 0.9552 | 95.52% |
| CYP2C9 inhibition | - | 0.9357 | 93.57% |
| CYP2C19 inhibition | - | 0.8697 | 86.97% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | - | 0.9404 | 94.04% |
| CYP2C8 inhibition | - | 0.8715 | 87.15% |
| CYP inhibitory promiscuity | - | 0.9612 | 96.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7627 | 76.27% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8343 | 83.43% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8812 | 88.12% |
| Acute Oral Toxicity (c) | III | 0.7146 | 71.46% |
| Estrogen receptor binding | + | 0.6646 | 66.46% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.6231 | 62.31% |
| Aromatase binding | - | 0.6520 | 65.20% |
| PPAR gamma | + | 0.5667 | 56.67% |
| Honey bee toxicity | - | 0.9692 | 96.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5487 | 54.87% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.94% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.67% | 99.15% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.77% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.97% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.88% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.79% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 87.93% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.86% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.83% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.35% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.88% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.15% | 83.82% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 81.86% | 95.70% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.73% | 89.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.25% | 91.79% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 80.17% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.15% | 99.23% |
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 | 131750870 |
| LOTUS | LTS0106587 |
| wikiData | Q105029314 |