Jbir-94
| Internal ID | 4cdae552-c1ca-427f-805e-6c8cb617b4ba |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]butyl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-6,9-10,15-16,27-28H,3-4,7-8,11-14H2,1-2H3,(H,25,29)(H,26,30) |
| InChI Key | OHINCKONHZEPNF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32N2O6 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.22603674 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| JBIR 94 |
| CHEMBL1950103 |
| BS-1473 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9031 | 90.31% |
| Caco-2 | - | 0.7868 | 78.68% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9088 | 90.88% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6964 | 69.64% |
| P-glycoprotein inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein substrate | + | 0.5573 | 55.73% |
| CYP3A4 substrate | + | 0.5242 | 52.42% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.7199 | 71.99% |
| CYP3A4 inhibition | + | 0.6470 | 64.70% |
| CYP2C9 inhibition | - | 0.6876 | 68.76% |
| CYP2C19 inhibition | - | 0.6294 | 62.94% |
| CYP2D6 inhibition | - | 0.6581 | 65.81% |
| CYP1A2 inhibition | - | 0.6998 | 69.98% |
| CYP2C8 inhibition | + | 0.8316 | 83.16% |
| CYP inhibitory promiscuity | - | 0.8550 | 85.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7057 | 70.57% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.7360 | 73.60% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4176 | 41.76% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9381 | 93.81% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8063 | 80.63% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | + | 0.6555 | 65.55% |
| Androgen receptor binding | + | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.6268 | 62.68% |
| Glucocorticoid receptor binding | - | 0.4701 | 47.01% |
| Aromatase binding | + | 0.5468 | 54.68% |
| PPAR gamma | + | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.7472 | 74.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.14% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.82% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.87% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.12% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.13% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.84% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.55% | 89.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.63% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.02% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44715189 |
| LOTUS | LTS0182434 |
| wikiData | Q77564240 |