Jbir-125
| Internal ID | 589bd7ad-fc76-4870-bbfb-630b9339c96d |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | N-[3-[4-acetamidobutyl-[3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-(4-hydroxyphenyl)propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H37N3O5/c1-21(31)28-17-2-3-19-30(27(35)16-10-23-7-13-25(33)14-8-23)20-4-18-29-26(34)15-9-22-5-11-24(32)12-6-22/h5-8,11-14,32-33H,2-4,9-10,15-20H2,1H3,(H,28,31)(H,29,34) |
| InChI Key | CTLBDGVEJCSDLM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H37N3O5 |
| Molecular Weight | 483.60 g/mol |
| Exact Mass | 483.27332129 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| RefChem:923902 |
| CHEMBL1950104 |
| CHEBI:211018 |
| N-[3-[4-acetamidobutyl-[3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-(4-hydroxyphenyl)propanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8905 | 89.05% |
| Caco-2 | - | 0.8490 | 84.90% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6849 | 68.49% |
| BSEP inhibitior | + | 0.9573 | 95.73% |
| P-glycoprotein inhibitior | + | 0.8105 | 81.05% |
| P-glycoprotein substrate | + | 0.7644 | 76.44% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.8009 | 80.09% |
| CYP3A4 inhibition | + | 0.6007 | 60.07% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.8149 | 81.49% |
| CYP2D6 inhibition | - | 0.5704 | 57.04% |
| CYP1A2 inhibition | - | 0.9499 | 94.99% |
| CYP2C8 inhibition | - | 0.7338 | 73.38% |
| CYP inhibitory promiscuity | - | 0.8618 | 86.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6243 | 62.43% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.8116 | 81.16% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7453 | 74.53% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9250 | 92.50% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5142 | 51.42% |
| Acute Oral Toxicity (c) | III | 0.6962 | 69.62% |
| Estrogen receptor binding | + | 0.6668 | 66.68% |
| Androgen receptor binding | + | 0.8365 | 83.65% |
| Thyroid receptor binding | + | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | - | 0.6218 | 62.18% |
| Aromatase binding | - | 0.5396 | 53.96% |
| PPAR gamma | + | 0.5988 | 59.88% |
| Honey bee toxicity | - | 0.8449 | 84.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8727 | 87.27% |
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 | 99.03% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.59% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.98% | 94.73% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.57% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.01% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.98% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.90% | 97.21% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.04% | 94.01% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.40% | 100.00% |
| CHEMBL1892 | Q04609 | Glutamate carboxypeptidase II | 83.91% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.34% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.03% | 85.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.48% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.35% | 85.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.03% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.86% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57333567 |
| LOTUS | LTS0131939 |
| wikiData | Q77520558 |