N-[1-(3,4-dihydroxyphenyl)-3-hydroxypropan-2-yl]-3,4-dihydroxybenzamide
| Internal ID | 9fe70659-74cc-4056-9539-aef7c7e401cc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | N-[1-(3,4-dihydroxyphenyl)-3-hydroxypropan-2-yl]-3,4-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17NO6/c18-8-11(5-9-1-3-12(19)14(21)6-9)17-16(23)10-2-4-13(20)15(22)7-10/h1-4,6-7,11,18-22H,5,8H2,(H,17,23) |
| InChI Key | JPUUOWQPTZNERI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17NO6 |
| Molecular Weight | 319.31 g/mol |
| Exact Mass | 319.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[1-(3,4-dihydroxyphenyl)-3-hydroxypropan-2-yl]-3,4-dihydroxybenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1-34-dihydroxyphenyl-3-hydroxypropan-2-yl-34-dihydroxybenzamide.jpg "2D Structure of N-[1-(3,4-dihydroxyphenyl)-3-hydroxypropan-2-yl]-3,4-dihydroxybenzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.7842 | 78.42% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | + | 0.5657 | 56.57% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8652 | 86.52% |
| P-glycoprotein inhibitior | - | 0.9201 | 92.01% |
| P-glycoprotein substrate | - | 0.8132 | 81.32% |
| CYP3A4 substrate | - | 0.5939 | 59.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | - | 0.7907 | 79.07% |
| CYP2C9 inhibition | - | 0.8953 | 89.53% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.6313 | 63.13% |
| CYP2C8 inhibition | - | 0.8565 | 85.65% |
| CYP inhibitory promiscuity | - | 0.7993 | 79.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.8081 | 80.81% |
| Eye corrosion | - | 0.9960 | 99.60% |
| Eye irritation | - | 0.6427 | 64.27% |
| Skin irritation | - | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4282 | 42.82% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.8070 | 80.70% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6450 | 64.50% |
| Acute Oral Toxicity (c) | III | 0.8054 | 80.54% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.6938 | 69.38% |
| Aromatase binding | + | 0.5463 | 54.63% |
| PPAR gamma | + | 0.6922 | 69.22% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6983 | 69.83% |
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 | 96.07% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.86% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.65% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.42% | 90.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.99% | 89.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.93% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.71% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.79% | 91.19% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 84.72% | 81.58% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.22% | 93.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.45% | 91.49% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 82.27% | 88.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.25% | 90.24% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.60% | 94.01% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.51% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.44% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.20% | 96.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.14% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162931839 |
| LOTUS | LTS0005581 |
| wikiData | Q104169769 |