3-methoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)-(5-undecylpyrrol-2-ylidene)methyl]-1H-pyrrole
| Internal ID | b0fe595d-63af-43f6-88a0-34a68d2deaf7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)-(5-undecylpyrrol-2-ylidene)methyl]-1H-pyrrole |
| SMILES (Canonical) | CCCCCCCCCCCC1=NC(=C(C2=CC=C(N2)CCCCCCCCCCC)C3=C(C=C(N3)C4=CC=CN4)OC)C=C1 |
| SMILES (Isomeric) | CCCCCCCCCCCC1=NC(=C(C2=CC=C(N2)CCCCCCCCCCC)C3=C(C=C(N3)C4=CC=CN4)OC)C=C1 |
| InChI | InChI=1S/C40H60N4O/c1-4-6-8-10-12-14-16-18-20-23-32-26-28-35(42-32)39(40-38(45-3)31-37(44-40)34-25-22-30-41-34)36-29-27-33(43-36)24-21-19-17-15-13-11-9-7-5-2/h22,25-31,41-42,44H,4-21,23-24H2,1-3H3 |
| InChI Key | NOCVMSYGCYUEIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60N4O |
| Molecular Weight | 612.90 g/mol |
| Exact Mass | 612.47671255 g/mol |
| Topological Polar Surface Area (TPSA) | 69.00 Ų |
| XlogP | 13.00 |
| There are no found synonyms. |
![2D Structure of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)-(5-undecylpyrrol-2-ylidene)methyl]-1H-pyrrole](https://plantaedb.com/storage/docs/compounds/2023/11/a1b9acf0-8538-11ee-be48-cf5d239e8ff8.jpg "2D Structure of 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)-(5-undecylpyrrol-2-ylidene)methyl]-1H-pyrrole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.59% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 93.61% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.45% | 98.59% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 93.41% | 89.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.27% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.61% | 92.08% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 92.16% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.61% | 87.45% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 89.35% | 85.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.25% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.83% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.74% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.00% | 91.81% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.89% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.02% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.82% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.08% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.78% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.69% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816774 |
| LOTUS | LTS0076776 |
| wikiData | Q104179824 |