Marinopyrrole D
| Internal ID | 3e5c55bc-6a95-418b-8345-a990130121a1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | [4,5-dichloro-3-[2,3-dichloro-5-(5-chloro-2-hydroxybenzoyl)pyrrol-1-yl]-1H-pyrrol-2-yl]-(2-hydroxyphenyl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H11Cl5N2O4/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 | MAWRMNHXMWZATN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H11Cl5N2O4 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 543.913195 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL3393647 |
| SCHEMBL16574251 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | - | 0.8157 | 81.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5658 | 56.58% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | - | 0.6085 | 60.85% |
| P-glycoprotein substrate | - | 0.8129 | 81.29% |
| CYP3A4 substrate | + | 0.6108 | 61.08% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8578 | 85.78% |
| CYP2C9 inhibition | - | 0.6926 | 69.26% |
| CYP2C19 inhibition | - | 0.7203 | 72.03% |
| CYP2D6 inhibition | - | 0.7609 | 76.09% |
| CYP1A2 inhibition | - | 0.5435 | 54.35% |
| CYP2C8 inhibition | + | 0.6045 | 60.45% |
| CYP inhibitory promiscuity | - | 0.5086 | 50.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6557 | 65.57% |
| Carcinogenicity (trinary) | Non-required | 0.4820 | 48.20% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.8140 | 81.40% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6073 | 60.73% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8848 | 88.48% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7838 | 78.38% |
| Nephrotoxicity | + | 0.6100 | 61.00% |
| Acute Oral Toxicity (c) | III | 0.6685 | 66.85% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.6959 | 69.59% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.8317 | 83.17% |
| Aromatase binding | + | 0.6292 | 62.92% |
| PPAR gamma | + | 0.8347 | 83.47% |
| Honey bee toxicity | - | 0.9276 | 92.76% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6131 | 61.31% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 93.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.68% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.04% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.84% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.78% | 91.11% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 90.41% | 95.52% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.35% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.80% | 99.15% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.37% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.95% | 96.95% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.42% | 93.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.75% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.59% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.36% | 82.69% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.19% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.85% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.07% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.47% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.94% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.75% | 90.24% |
| CHEMBL3194 | P02766 | Transthyretin | 81.47% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.17% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.40% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46221632 |
| LOTUS | LTS0082508 |
| wikiData | Q77514939 |