4-heptyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-1H-pyrrole
| Internal ID | 03eb2b94-96f4-4e14-baf9-25bb05cd824b |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | 4-heptyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-1H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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 |
| InChI Key | HJLPJTJOEAIKSK-UHFFFAOYSA-N |
| Popularity | 2 references 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 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 4-heptyl-2-[[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-2-3-methoxy-5-1h-pyrrol-2-ylpyrrol-2-ylidenemethyl-5-methyl-3-propyl-1h-pyrrole.jpg "2D Structure of 4-heptyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-5-methyl-3-propyl-1H-pyrrole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.6032 | 60.32% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9861 | 98.61% |
| P-glycoprotein inhibitior | + | 0.8241 | 82.41% |
| P-glycoprotein substrate | + | 0.6189 | 61.89% |
| CYP3A4 substrate | + | 0.6192 | 61.92% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.6683 | 66.83% |
| CYP2C9 inhibition | - | 0.6459 | 64.59% |
| CYP2C19 inhibition | - | 0.5641 | 56.41% |
| CYP2D6 inhibition | - | 0.7611 | 76.11% |
| CYP1A2 inhibition | + | 0.6234 | 62.34% |
| CYP2C8 inhibition | + | 0.8646 | 86.46% |
| CYP inhibitory promiscuity | + | 0.8950 | 89.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8797 | 87.97% |
| Skin irritation | - | 0.7626 | 76.26% |
| Skin corrosion | - | 0.8902 | 89.02% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8906 | 89.06% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8058 | 80.58% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7509 | 75.09% |
| Acute Oral Toxicity (c) | III | 0.5815 | 58.15% |
| Estrogen receptor binding | + | 0.8245 | 82.45% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7915 | 79.15% |
| Glucocorticoid receptor binding | + | 0.7289 | 72.89% |
| Aromatase binding | + | 0.6554 | 65.54% |
| PPAR gamma | + | 0.7276 | 72.76% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6884 | 68.84% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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.
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| There are no matching plants. |
| PubChem | 136649889 |
| LOTUS | LTS0160081 |
| wikiData | Q105029318 |