Prodigiosin 25C
| Internal ID | d1a212d7-17ab-4d4a-8c90-2c079140d98d |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Dipyrrins |
| IUPAC Name | 3-methoxy-5-(1H-pyrrol-2-yl)-2-[(E)-(5-undecylpyrrol-2-ylidene)methyl]-1H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26,28H,3-11,13H2,1-2H3/b21-18+ |
| InChI Key | OGBPBDMDXNFPCS-DYTRJAOYSA-N |
| Popularity | 15 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 | 6.80 |
| Atomic LogP (AlogP) | 7.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| DTXCID701746846 |
| 14960-80-6 |
| 3-methoxy-5-(1H-pyrrol-2-yl)-2-((5-undecyl-1H-pyrrol-2-yl)methylidene)pyrrole |
| DTXSID901317027 |
| Prodigiosin 25-C |
| Prodigiosin 25C |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5839 | 58.39% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6220 | 62.20% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9920 | 99.20% |
| P-glycoprotein inhibitior | + | 0.7703 | 77.03% |
| P-glycoprotein substrate | + | 0.6111 | 61.11% |
| CYP3A4 substrate | + | 0.6156 | 61.56% |
| CYP2C9 substrate | + | 0.5900 | 59.00% |
| CYP2D6 substrate | - | 0.7864 | 78.64% |
| CYP3A4 inhibition | - | 0.6954 | 69.54% |
| CYP2C9 inhibition | - | 0.7015 | 70.15% |
| CYP2C19 inhibition | - | 0.5733 | 57.33% |
| CYP2D6 inhibition | - | 0.7669 | 76.69% |
| CYP1A2 inhibition | + | 0.6235 | 62.35% |
| CYP2C8 inhibition | + | 0.8481 | 84.81% |
| CYP inhibitory promiscuity | + | 0.8220 | 82.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5872 | 58.72% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.8816 | 88.16% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9183 | 91.83% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5493 | 54.93% |
| skin sensitisation | - | 0.7987 | 79.87% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6720 | 67.20% |
| Acute Oral Toxicity (c) | III | 0.5770 | 57.70% |
| Estrogen receptor binding | + | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.5781 | 57.81% |
| Thyroid receptor binding | + | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | + | 0.7395 | 73.95% |
| PPAR gamma | + | 0.6721 | 67.21% |
| Honey bee toxicity | - | 0.9148 | 91.48% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7205 | 72.05% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 | 97.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.34% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.68% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.30% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.10% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.85% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.54% | 98.59% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.58% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.26% | 91.81% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.74% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.62% | 89.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.43% | 89.63% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 84.27% | 89.32% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.41% | 85.30% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.66% | 90.20% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 80.70% | 85.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 154703472 |
| LOTUS | LTS0053496 |
| wikiData | Q105191521 |