Marinopyrrole E
| Internal ID | debdff95-054f-407d-a4b3-2eed8a5085f5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | [3-[5-(5-bromo-2-hydroxybenzoyl)-2,3-dichloropyrrol-1-yl]-4,5-dichloro-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methanone |
| SMILES (Canonical) | C1=CC=C(C(=C1)C(=O)C2=C(C(=C(N2)Cl)Cl)N3C(=CC(=C3Cl)Cl)C(=O)C4=C(C=CC(=C4)Br)O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C(=O)C2=C(C(=C(N2)Cl)Cl)N3C(=CC(=C3Cl)Cl)C(=O)C4=C(C=CC(=C4)Br)O)O |
| InChI | InChI=1S/C22H11BrCl4N2O4/c23-9-5-6-15(31)11(7-9)19(32)13-8-12(24)22(27)29(13)18-16(25)21(26)28-17(18)20(33)10-3-1-2-4-14(10)30/h1-8,28,30-31H |
| InChI Key | NJXYUTVLKGDLHC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H11BrCl4N2O4 |
| Molecular Weight | 589.00 g/mol |
| Exact Mass | 587.86268 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 7.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| SCHEMBL16574259 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | - | 0.8144 | 81.44% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5127 | 51.27% |
| OATP2B1 inhibitior | - | 0.7087 | 70.87% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.8895 | 88.95% |
| P-glycoprotein inhibitior | - | 0.6034 | 60.34% |
| P-glycoprotein substrate | - | 0.8330 | 83.30% |
| CYP3A4 substrate | + | 0.5835 | 58.35% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8360 | 83.60% |
| CYP2C9 inhibition | - | 0.6297 | 62.97% |
| CYP2C19 inhibition | - | 0.6954 | 69.54% |
| CYP2D6 inhibition | - | 0.7902 | 79.02% |
| CYP1A2 inhibition | + | 0.5330 | 53.30% |
| CYP2C8 inhibition | + | 0.6633 | 66.33% |
| CYP inhibitory promiscuity | + | 0.6009 | 60.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6568 | 65.68% |
| Carcinogenicity (trinary) | Non-required | 0.4621 | 46.21% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8674 | 86.74% |
| Skin irritation | - | 0.8109 | 81.09% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5895 | 58.95% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7463 | 74.63% |
| Nephrotoxicity | - | 0.6576 | 65.76% |
| Acute Oral Toxicity (c) | III | 0.6409 | 64.09% |
| Estrogen receptor binding | + | 0.7881 | 78.81% |
| Androgen receptor binding | + | 0.7360 | 73.60% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.8449 | 84.49% |
| Aromatase binding | + | 0.6262 | 62.62% |
| PPAR gamma | + | 0.7711 | 77.11% |
| Honey bee toxicity | - | 0.9143 | 91.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.66% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.55% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 94.52% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.29% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.29% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.55% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.46% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.58% | 83.57% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.02% | 96.61% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.73% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.78% | 93.81% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.22% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.97% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.23% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.36% | 94.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.24% | 95.52% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.47% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.47% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46221633 |
| LOTUS | LTS0249435 |
| wikiData | Q75068485 |