[2-(4-Hydroxyphenyl)-1-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
| Internal ID | ea3ee252-fc78-4707-8618-0533f70e2698 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | [2-(4-hydroxyphenyl)-1-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32N3O7P/c1-14(2)21(24-3)23(30)25-19(12-15-4-8-17(27)9-5-15)22(29)26-20(34(31,32)33)13-16-6-10-18(28)11-7-16/h4-11,14,19-21,24,27-28H,12-13H2,1-3H3,(H,25,30)(H,26,29)(H2,31,32,33) |
| InChI Key | AFAFFSSNAUKMNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32N3O7P |
| Molecular Weight | 493.50 g/mol |
| Exact Mass | 493.19778737 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [2-(4-Hydroxyphenyl)-1-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/me-dl-val-dl-tyr-unk.jpg "2D Structure of [2-(4-Hydroxyphenyl)-1-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7697 | 76.97% |
| Caco-2 | - | 0.8414 | 84.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8463 | 84.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6126 | 61.26% |
| P-glycoprotein inhibitior | - | 0.4522 | 45.22% |
| P-glycoprotein substrate | + | 0.5980 | 59.80% |
| CYP3A4 substrate | + | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7288 | 72.88% |
| CYP3A4 inhibition | - | 0.5068 | 50.68% |
| CYP2C9 inhibition | - | 0.7621 | 76.21% |
| CYP2C19 inhibition | - | 0.7616 | 76.16% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.7994 | 79.94% |
| CYP2C8 inhibition | - | 0.8199 | 81.99% |
| CYP inhibitory promiscuity | - | 0.9009 | 90.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7123 | 71.23% |
| Carcinogenicity (trinary) | Non-required | 0.6344 | 63.44% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4495 | 44.95% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5557 | 55.57% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7691 | 76.91% |
| Acute Oral Toxicity (c) | III | 0.5832 | 58.32% |
| Estrogen receptor binding | - | 0.4807 | 48.07% |
| Androgen receptor binding | + | 0.6632 | 66.32% |
| Thyroid receptor binding | - | 0.5079 | 50.79% |
| Glucocorticoid receptor binding | + | 0.6009 | 60.09% |
| Aromatase binding | - | 0.5732 | 57.32% |
| PPAR gamma | + | 0.6613 | 66.13% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9222 | 92.22% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme |
52 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.17% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.20% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 92.63% | 89.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.58% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.21% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.94% | 93.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.19% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.02% | 100.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.60% | 91.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.97% | 93.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.14% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.46% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.41% | 97.23% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.97% | 97.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL1944 | P08473 | Neprilysin | 81.96% | 92.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.89% | 93.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.41% | 93.04% |
| CHEMBL3663 | P62993 | Growth factor receptor-bound protein 2 | 80.98% | 90.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.20% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 22709415 |
| LOTUS | LTS0089423 |
| wikiData | Q103816059 |