Butylcyclohexylprodigiosin
| Internal ID | 7b053f96-610e-461c-8ea2-ec67defba312 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22/h9,13-18,26-27H,3-8,10-12H2,1-2H3 |
| InChI Key | VKFOCULFEFSDPI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H33N3O |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.262362685 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| NCI60_001978 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.4925 | 49.25% |
| Blood Brain Barrier | + | 0.8038 | 80.38% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5340 | 53.40% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9858 | 98.58% |
| P-glycoprotein inhibitior | + | 0.8872 | 88.72% |
| P-glycoprotein substrate | + | 0.6828 | 68.28% |
| CYP3A4 substrate | + | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.7933 | 79.33% |
| CYP3A4 inhibition | - | 0.6791 | 67.91% |
| CYP2C9 inhibition | - | 0.6733 | 67.33% |
| CYP2C19 inhibition | - | 0.5345 | 53.45% |
| CYP2D6 inhibition | - | 0.6966 | 69.66% |
| CYP1A2 inhibition | + | 0.6528 | 65.28% |
| CYP2C8 inhibition | + | 0.8901 | 89.01% |
| CYP inhibitory promiscuity | + | 0.8947 | 89.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6344 | 63.44% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.7557 | 75.57% |
| Skin corrosion | - | 0.8981 | 89.81% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8119 | 81.19% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.8189 | 81.89% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8148 | 81.48% |
| Acute Oral Toxicity (c) | III | 0.5458 | 54.58% |
| Estrogen receptor binding | + | 0.8581 | 85.81% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7168 | 71.68% |
| Glucocorticoid receptor binding | + | 0.8037 | 80.37% |
| Aromatase binding | + | 0.6768 | 67.68% |
| PPAR gamma | + | 0.7219 | 72.19% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 | 98.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.22% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.28% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.52% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.15% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.36% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.31% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.89% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.76% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.65% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.15% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.09% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.81% | 95.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.22% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.79% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.61% | 91.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.36% | 97.23% |
| CHEMBL240 | Q12809 | HERG | 82.06% | 89.76% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.96% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.19% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135525753 |
| LOTUS | LTS0085409 |
| wikiData | Q77387071 |