Porphyra 334
| Internal ID | d4012ca9-4b4a-44da-b254-8aa5d31a2a6c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (2S,3R)-2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-hydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,16-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t7-,11+,14+/m1/s1 |
| InChI Key | AWCCBAPDJMUZOK-HFHAVAFHSA-N |
| Popularity | 148 references in papers |
| Molecular Formula | C14H22N2O8 |
| Molecular Weight | 346.33 g/mol |
| Exact Mass | 346.13761566 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| Porphyra 334 [INCI] |
| 70579-26-9 |
| UNII-9KIR0IH75D |
| 9KIR0IH75D |
| porphyra-334 |
| L-Threonine, N-((5S)-3-((carboxymethyl)amino)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-ylidene)-, (N(E))- |
| L-Threonine, N-[(5S)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-ylidene]-, [N(E)]- |
| PORPHYRA-334 [MI] |
| EX-A7843T |
| DTXSID601047562 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8764 | 87.64% |
| Caco-2 | - | 0.7151 | 71.51% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7283 | 72.83% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.8213 | 82.13% |
| P-glycoprotein inhibitior | - | 0.8854 | 88.54% |
| P-glycoprotein substrate | - | 0.7205 | 72.05% |
| CYP3A4 substrate | + | 0.5578 | 55.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.9729 | 97.29% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.8609 | 86.09% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | - | 0.8242 | 82.42% |
| CYP2C8 inhibition | - | 0.8299 | 82.99% |
| CYP inhibitory promiscuity | - | 0.9611 | 96.11% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8921 | 89.21% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4866 | 48.66% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8024 | 80.24% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5900 | 59.00% |
| Acute Oral Toxicity (c) | III | 0.6198 | 61.98% |
| Estrogen receptor binding | + | 0.5364 | 53.64% |
| Androgen receptor binding | - | 0.6378 | 63.78% |
| Thyroid receptor binding | + | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.5787 | 57.87% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5245 | 52.45% |
| Honey bee toxicity | - | 0.9035 | 90.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7852 | 78.52% |
| Fish aquatic toxicity | + | 0.6592 | 65.92% |
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 | 98.22% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.95% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.40% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.63% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.52% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.53% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
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 | 91864535 |
| LOTUS | LTS0015840 |
| wikiData | Q104246511 |