Marinopyrrole B
| Internal ID | b899959e-215e-4216-ab69-421902035f3a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | [3-[4-bromo-2,3-dichloro-5-(2-hydroxybenzoyl)pyrrol-1-yl]-4,5-dichloro-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H11BrCl4N2O4/c23-13-14(24)22(27)29(17(13)20(33)10-6-2-4-8-12(10)31)18-15(25)21(26)28-16(18)19(32)9-5-1-3-7-11(9)30/h1-8,28,30-31H |
| InChI Key | XAANSONIBUCODQ-UHFFFAOYSA-N |
| Popularity | 6 references 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 |
| RefChem:925336 |
| 1010732-15-6 |
| (-)-marinopyrrole B |
| (3-bromo-4,4',5,5'-tetrachloro-1'H-1,3'-bipyrrole-2,2'-diyl)bis[(2-hydroxyphenyl)methanone] |
| CHEMBL5399631 |
| SCHEMBL31094299 |
| CHEBI:66679 |
| Q27135299 |
| [3-[4-bromo-2,3-dichloro-5-(2-hydroxybenzoyl)pyrrol-1-yl]-4,5-dichloro-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | - | 0.7142 | 71.42% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5127 | 51.27% |
| OATP2B1 inhibitior | - | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.8582 | 85.82% |
| P-glycoprotein inhibitior | - | 0.5939 | 59.39% |
| P-glycoprotein substrate | - | 0.8737 | 87.37% |
| CYP3A4 substrate | + | 0.5349 | 53.49% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| 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 | + | 0.6707 | 67.07% |
| 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 | - | 0.7622 | 76.22% |
| Skin irritation | - | 0.8109 | 81.09% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6149 | 61.49% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7463 | 74.63% |
| Nephrotoxicity | + | 0.5687 | 56.87% |
| Acute Oral Toxicity (c) | III | 0.6409 | 64.09% |
| Estrogen receptor binding | + | 0.7155 | 71.55% |
| Androgen receptor binding | + | 0.6491 | 64.91% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | + | 0.8754 | 87.54% |
| Aromatase binding | + | 0.6118 | 61.18% |
| PPAR gamma | + | 0.7931 | 79.31% |
| Honey bee toxicity | - | 0.9368 | 93.68% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.19% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.93% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.70% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.58% | 89.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.07% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.59% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.89% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.46% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.29% | 93.81% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.23% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24797084 |
| LOTUS | LTS0003528 |
| wikiData | Q27135299 |