Palythine
| Internal ID | 5c6870a4-1790-4855-b7c0-8a5c57f0108b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[[3-amino-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino]acetic acid |
| SMILES (Canonical) | COC1=C(CC(CC1=NCC(=O)O)(CO)O)N |
| SMILES (Isomeric) | COC1=C(CC(CC1=NCC(=O)O)(CO)O)N |
| InChI | InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15) |
| InChI Key | KYCBIRYKYQCBFO-UHFFFAOYSA-N |
| Popularity | 19 references in papers |
| Molecular Formula | C10H16N2O5 |
| Molecular Weight | 244.24 g/mol |
| Exact Mass | 244.10592162 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -1.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 67731-19-5 |
| 2-[[3-amino-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino]acetic acid |
| SCHEMBL19130206 |
| CHEBI:182637 |
| DTXSID301046391 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8383 | 83.83% |
| Caco-2 | - | 0.6600 | 66.00% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6103 | 61.03% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.8660 | 86.60% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.8161 | 81.61% |
| CYP3A4 substrate | - | 0.5307 | 53.07% |
| CYP2C9 substrate | + | 0.6038 | 60.38% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.9887 | 98.87% |
| CYP2C9 inhibition | - | 0.8765 | 87.65% |
| CYP2C19 inhibition | - | 0.8457 | 84.57% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7967 | 79.67% |
| CYP2C8 inhibition | - | 0.8609 | 86.09% |
| CYP inhibitory promiscuity | - | 0.9448 | 94.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6334 | 63.34% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.6265 | 62.65% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4574 | 45.74% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | - | 0.7913 | 79.13% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8373 | 83.73% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6422 | 64.22% |
| Acute Oral Toxicity (c) | III | 0.6049 | 60.49% |
| Estrogen receptor binding | - | 0.6626 | 66.26% |
| Androgen receptor binding | - | 0.6796 | 67.96% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6252 | 62.52% |
| Aromatase binding | - | 0.6399 | 63.99% |
| PPAR gamma | + | 0.7534 | 75.34% |
| Honey bee toxicity | - | 0.9456 | 94.56% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5540 | 55.40% |
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 | 98.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.95% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.04% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.55% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.46% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
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 | 16047608 |
| LOTUS | LTS0137481 |
| wikiData | Q104401096 |