Mycosporine 2 glycine
| Internal ID | 08a1ea7d-db6a-4e96-a479-1032707a90f4 |
| 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-[[(5S)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18N2O7/c1-21-11-7(13-4-9(16)17)2-12(20,6-15)3-8(11)14-5-10(18)19/h13,15,20H,2-6H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1 |
| InChI Key | NCZZDMCBYGVEGP-LBPRGKRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18N2O7 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.11140092 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8795 | 87.95% |
| Caco-2 | - | 0.7181 | 71.81% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.9175 | 91.75% |
| P-glycoprotein inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein substrate | - | 0.7716 | 77.16% |
| CYP3A4 substrate | + | 0.5343 | 53.43% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.9753 | 97.53% |
| CYP2C9 inhibition | - | 0.8624 | 86.24% |
| CYP2C19 inhibition | - | 0.8501 | 85.01% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.7747 | 77.47% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6501 | 65.01% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.6224 | 62.24% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | - | 0.8061 | 80.61% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5656 | 56.56% |
| Acute Oral Toxicity (c) | III | 0.6031 | 60.31% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7083 | 70.83% |
| Thyroid receptor binding | - | 0.5052 | 50.52% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5265 | 52.65% |
| PPAR gamma | + | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.3618 | 36.18% |
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 | 96.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.26% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.53% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.66% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.91% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.82% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.16% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.85% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.59% | 91.19% |
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 | 139587079 |
| LOTUS | LTS0070775 |
| wikiData | Q77521097 |