3-Methoxytyramine-betaxanthin
| Internal ID | bfbec636-64de-467d-88c9-cb2f7d2143b7 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CCN=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CCN=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)O |
| InChI | InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7?/t14-/m0/s1 |
| InChI Key | SBHOSQZNRDXQAX-RSCAPTSMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H20N2O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.13213636 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| CHEBI:81319 |
| C17754 |
| Q27155257 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5934 | 59.34% |
| Caco-2 | - | 0.8966 | 89.66% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8122 | 81.22% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8460 | 84.60% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7817 | 78.17% |
| BSEP inhibitior | - | 0.8358 | 83.58% |
| P-glycoprotein inhibitior | - | 0.7176 | 71.76% |
| P-glycoprotein substrate | + | 0.5956 | 59.56% |
| CYP3A4 substrate | + | 0.5952 | 59.52% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.8129 | 81.29% |
| CYP2C9 inhibition | - | 0.6608 | 66.08% |
| CYP2C19 inhibition | - | 0.7015 | 70.15% |
| CYP2D6 inhibition | - | 0.8099 | 80.99% |
| CYP1A2 inhibition | - | 0.6938 | 69.38% |
| CYP2C8 inhibition | + | 0.8462 | 84.62% |
| CYP inhibitory promiscuity | - | 0.8468 | 84.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6858 | 68.58% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.7487 | 74.87% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4047 | 40.47% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | - | 0.7074 | 70.74% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7338 | 73.38% |
| Acute Oral Toxicity (c) | III | 0.6459 | 64.59% |
| Estrogen receptor binding | + | 0.6129 | 61.29% |
| Androgen receptor binding | + | 0.5992 | 59.92% |
| Thyroid receptor binding | + | 0.6497 | 64.97% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | + | 0.5575 | 55.75% |
| PPAR gamma | - | 0.5187 | 51.87% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.3687 | 36.87% |
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 | 96.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.26% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.99% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.62% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.41% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.21% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 86.10% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.60% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.39% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 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 | 135871118 |
| LOTUS | LTS0221073 |
| wikiData | Q105249443 |