3,4-dihydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
| Internal ID | a783b379-5476-45c7-9c60-5c575ac95bf1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | 3,4-dihydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17NO4/c18-10-13(8-11-4-2-1-3-5-11)17-16(21)12-6-7-14(19)15(20)9-12/h1-7,9,13,18-20H,8,10H2,(H,17,21) |
| InChI Key | PJPGHPWWCHJZNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17NO4 |
| Molecular Weight | 287.31 g/mol |
| Exact Mass | 287.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.8098 | 80.98% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7041 | 70.41% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein substrate | - | 0.7999 | 79.99% |
| CYP3A4 substrate | - | 0.5831 | 58.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | - | 0.8008 | 80.08% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.8803 | 88.03% |
| CYP1A2 inhibition | - | 0.6126 | 61.26% |
| CYP2C8 inhibition | - | 0.8094 | 80.94% |
| CYP inhibitory promiscuity | - | 0.8397 | 83.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.8008 | 80.08% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.8090 | 80.90% |
| Skin irritation | - | 0.7743 | 77.43% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5548 | 55.48% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6518 | 65.18% |
| skin sensitisation | - | 0.7751 | 77.51% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.7778 | 77.78% |
| Estrogen receptor binding | + | 0.7822 | 78.22% |
| Androgen receptor binding | + | 0.7194 | 71.94% |
| Thyroid receptor binding | - | 0.6486 | 64.86% |
| Glucocorticoid receptor binding | + | 0.6551 | 65.51% |
| Aromatase binding | + | 0.7980 | 79.80% |
| PPAR gamma | + | 0.6583 | 65.83% |
| Honey bee toxicity | - | 0.9186 | 91.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6698 | 66.98% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.85% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.04% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.62% | 99.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.24% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.61% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.18% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.08% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.24% | 90.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.53% | 89.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.05% | 95.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.88% | 96.67% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.76% | 98.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.61% | 91.49% |
| CHEMBL4531 | P17931 | Galectin-3 | 82.54% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 103957654 |
| LOTUS | LTS0075359 |
| wikiData | Q104194916 |