methyl 3-henicosyl-1H-pyrrole-2-carboxylate
| Internal ID | d0609c79-e175-4a1f-badc-c6ae9f3b024b |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives |
| IUPAC Name | methyl 3-henicosyl-1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCC1=C(NC=C1)C(=O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCC1=C(NC=C1)C(=O)OC |
| InChI | InChI=1S/C27H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-28-26(25)27(29)30-2/h23-24,28H,3-22H2,1-2H3 |
| InChI Key | ODNLNTBCRZSBRB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H49NO2 |
| Molecular Weight | 419.70 g/mol |
| Exact Mass | 419.376329806 g/mol |
| Topological Polar Surface Area (TPSA) | 42.10 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 8.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5313 | 53.13% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5612 | 56.12% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7041 | 70.41% |
| P-glycoprotein inhibitior | - | 0.5497 | 54.97% |
| P-glycoprotein substrate | - | 0.6219 | 62.19% |
| CYP3A4 substrate | - | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.7501 | 75.01% |
| CYP2C9 inhibition | - | 0.5138 | 51.38% |
| CYP2C19 inhibition | - | 0.5212 | 52.12% |
| CYP2D6 inhibition | - | 0.8847 | 88.47% |
| CYP1A2 inhibition | + | 0.8243 | 82.43% |
| CYP2C8 inhibition | + | 0.5481 | 54.81% |
| CYP inhibitory promiscuity | + | 0.6688 | 66.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9683 | 96.83% |
| Eye irritation | - | 0.7061 | 70.61% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7634 | 76.34% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6031 | 60.31% |
| skin sensitisation | - | 0.7900 | 79.00% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5949 | 59.49% |
| Acute Oral Toxicity (c) | III | 0.4674 | 46.74% |
| Estrogen receptor binding | - | 0.5105 | 51.05% |
| Androgen receptor binding | - | 0.6901 | 69.01% |
| Thyroid receptor binding | - | 0.4941 | 49.41% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6411 | 64.11% |
| PPAR gamma | + | 0.5734 | 57.34% |
| Honey bee toxicity | - | 0.9822 | 98.22% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7533 | 75.33% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.16% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.70% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.58% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.93% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.31% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.63% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.62% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.04% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163084491 |
| LOTUS | LTS0126850 |
| wikiData | Q105189938 |