(5-Methyl-4-tridecyl-2,3-dihydropyrrol-1-yl)-phenylmethanone
| Internal ID | 54db86cb-819d-419f-97d7-b58399de0381 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides |
| IUPAC Name | (5-methyl-4-tridecyl-2,3-dihydropyrrol-1-yl)-phenylmethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39NO/c1-3-4-5-6-7-8-9-10-11-12-14-17-23-20-21-26(22(23)2)25(27)24-18-15-13-16-19-24/h13,15-16,18-19H,3-12,14,17,20-21H2,1-2H3 |
| InChI Key | PJRFGAHNCLDOPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO |
| Molecular Weight | 369.60 g/mol |
| Exact Mass | 369.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.51 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6727 | 67.27% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4186 | 41.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9344 | 93.44% |
| P-glycoprotein inhibitior | + | 0.6971 | 69.71% |
| P-glycoprotein substrate | - | 0.6848 | 68.48% |
| CYP3A4 substrate | - | 0.5294 | 52.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | - | 0.7497 | 74.97% |
| CYP2C9 inhibition | - | 0.5299 | 52.99% |
| CYP2C19 inhibition | + | 0.7413 | 74.13% |
| CYP2D6 inhibition | - | 0.8533 | 85.33% |
| CYP1A2 inhibition | + | 0.6602 | 66.02% |
| CYP2C8 inhibition | - | 0.6148 | 61.48% |
| CYP inhibitory promiscuity | + | 0.7921 | 79.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6117 | 61.17% |
| Eye corrosion | - | 0.9589 | 95.89% |
| Eye irritation | - | 0.8320 | 83.20% |
| Skin irritation | - | 0.6704 | 67.04% |
| Skin corrosion | - | 0.8178 | 81.78% |
| Ames mutagenesis | - | 0.9154 | 91.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8441 | 84.41% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8378 | 83.78% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8205 | 82.05% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | + | 0.6127 | 61.27% |
| Androgen receptor binding | + | 0.5891 | 58.91% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | - | 0.6524 | 65.24% |
| Aromatase binding | - | 0.6914 | 69.14% |
| PPAR gamma | + | 0.5727 | 57.27% |
| Honey bee toxicity | - | 0.9939 | 99.39% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 97.88% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.87% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.75% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 88.66% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.79% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.84% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.70% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.05% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163045578 |
| LOTUS | LTS0095075 |
| wikiData | Q105210129 |