Madurastatin B2
| Internal ID | 061bd7bb-6d59-4b67-8cac-2a9a5407b959 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | (2R)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic acid |
| SMILES (Canonical) | C1=CC=C(C(=C1)C(=O)NC(CO)C(=O)O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C(=O)N[C@H](CO)C(=O)O)O |
| InChI | InChI=1S/C10H11NO5/c12-5-7(10(15)16)11-9(14)6-3-1-2-4-8(6)13/h1-4,7,12-13H,5H2,(H,11,14)(H,15,16)/t7-/m1/s1 |
| InChI Key | SAEFXOJAEDXDBM-SSDOTTSWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H11NO5 |
| Molecular Weight | 225.20 g/mol |
| Exact Mass | 225.06372245 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 768384-52-7 |
| (2R)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic Acid |
| (2-Hydroxybenzoyl)-D-serine |
| CHEBI:182135 |
| DTXSID701335865 |
| AKOS019319446 |
| NCGC00381380-01!(2R)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9238 | 92.38% |
| Caco-2 | - | 0.8030 | 80.30% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6260 | 62.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9492 | 94.92% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9464 | 94.64% |
| P-glycoprotein inhibitior | - | 0.9908 | 99.08% |
| P-glycoprotein substrate | - | 0.9356 | 93.56% |
| CYP3A4 substrate | - | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.6417 | 64.17% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.9601 | 96.01% |
| CYP2C9 inhibition | - | 0.9274 | 92.74% |
| CYP2C19 inhibition | - | 0.9248 | 92.48% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.7978 | 79.78% |
| CYP2C8 inhibition | - | 0.9576 | 95.76% |
| CYP inhibitory promiscuity | - | 0.9850 | 98.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8021 | 80.21% |
| Carcinogenicity (trinary) | Non-required | 0.8160 | 81.60% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | + | 0.6928 | 69.28% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8940 | 89.40% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7268 | 72.68% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6030 | 60.30% |
| Acute Oral Toxicity (c) | III | 0.7763 | 77.63% |
| Estrogen receptor binding | - | 0.8032 | 80.32% |
| Androgen receptor binding | - | 0.6242 | 62.42% |
| Thyroid receptor binding | - | 0.7337 | 73.37% |
| Glucocorticoid receptor binding | - | 0.6831 | 68.31% |
| Aromatase binding | - | 0.7494 | 74.94% |
| PPAR gamma | + | 0.5298 | 52.98% |
| Honey bee toxicity | - | 0.9257 | 92.57% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.58% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.82% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.22% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.62% | 90.20% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.88% | 92.80% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.88% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.87% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.26% | 96.09% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 81.49% | 80.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.22% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.88% | 99.17% |
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 | 11368103 |
| LOTUS | LTS0094466 |
| wikiData | Q77495778 |