4-heptyl-2-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-1H-pyrrole
| Internal ID | 142ceaaf-b692-4074-9c42-02f3ee1c0b4e |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | 4-heptyl-2-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-1H-pyrrole |
| SMILES (Canonical) | CCCCCCCC1=C(NC(=C1CCC)C=C2C(=CC(=N2)C3=CC=CN3)OC)C |
| SMILES (Isomeric) | CCCCCCCC1=C(NC(=C1CCC)/C=C/2\C(=CC(=N2)C3=CC=CN3)OC)C |
| InChI | InChI=1S/C25H35N3O/c1-5-7-8-9-10-13-19-18(3)27-22(20(19)12-6-2)16-24-25(29-4)17-23(28-24)21-14-11-15-26-21/h11,14-17,26-27H,5-10,12-13H2,1-4H3/b24-16+ |
| InChI Key | HJLPJTJOEAIKSK-LFVJCYFKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H35N3O |
| Molecular Weight | 393.60 g/mol |
| Exact Mass | 393.278012748 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of 4-heptyl-2-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-1H-pyrrole](https://plantaedb.com/storage/docs/compounds/2023/11/4-heptyl-2-e-3-methoxy-5-1h-pyrrol-2-ylpyrrol-2-ylidenemethyl-5-methyl-3-propyl-1h-pyrrole.jpg "2D Structure of 4-heptyl-2-[(E)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.72% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.98% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.42% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.36% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.64% | 98.59% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.57% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.53% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.40% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.16% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 84.63% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.47% | 91.81% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.38% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.88% | 85.30% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.85% | 93.31% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.29% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.22% | 85.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.96% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.84% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.62% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 136414740 |
| LOTUS | LTS0219791 |
| wikiData | Q105029317 |