Mycosporine-GABA
| Internal ID | de7d4e21-a8c4-409b-b527-0e44dafd9c18 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | 4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H19NO6/c1-19-11-8(13-4-2-3-10(16)17)5-12(18,7-14)6-9(11)15/h13-14,18H,2-7H2,1H3,(H,16,17) |
| InChI Key | PHMFQSVGWKFYII-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H19NO6 |
| Molecular Weight | 273.28 g/mol |
| Exact Mass | 273.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| aminocyclohexen-1-one linked to a gamma-aminobutyric acid chain (273) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7824 | 78.24% |
| Caco-2 | + | 0.6079 | 60.79% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.8651 | 86.51% |
| P-glycoprotein inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein substrate | - | 0.6375 | 63.75% |
| CYP3A4 substrate | + | 0.5243 | 52.43% |
| CYP2C9 substrate | - | 0.7944 | 79.44% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.9797 | 97.97% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | - | 0.8688 | 86.88% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.7800 | 78.00% |
| CYP2C8 inhibition | - | 0.9084 | 90.84% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.7342 | 73.42% |
| Skin irritation | - | 0.7546 | 75.46% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.8223 | 82.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4308 | 43.08% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6865 | 68.65% |
| Acute Oral Toxicity (c) | III | 0.5941 | 59.41% |
| Estrogen receptor binding | - | 0.7342 | 73.42% |
| Androgen receptor binding | - | 0.8214 | 82.14% |
| Thyroid receptor binding | + | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | - | 0.5429 | 54.29% |
| Aromatase binding | - | 0.7513 | 75.13% |
| PPAR gamma | + | 0.5473 | 54.73% |
| Honey bee toxicity | - | 0.9495 | 94.95% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5835 | 58.35% |
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 | 96.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.66% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.40% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.35% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.11% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.27% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.22% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.16% | 96.90% |
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 | 146683910 |
| LOTUS | LTS0179385 |
| wikiData | Q105209082 |