Mindapyrrole B
| Internal ID | 727c7fd1-26f1-44ca-be01-2eda5bffd1d5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | [3-[[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl]-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methyl]-2,6-dihydroxyphenyl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone |
| SMILES (Canonical) | C1=CC=C(C(=C1)C2=NC(=CS2)C(C3=C(C(=C(C=C3)O)C(=O)C4=CC(=C(N4)Cl)Cl)O)C5=C(C(=C(C=C5)O)C(=O)C6=CC(=C(N6)Cl)Cl)O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C2=NC(=CS2)C(C3=C(C(=C(C=C3)O)C(=O)C4=CC(=C(N4)Cl)Cl)O)C5=C(C(=C(C=C5)O)C(=O)C6=CC(=C(N6)Cl)Cl)O)O |
| InChI | InChI=1S/C32H19Cl4N3O7S/c33-15-9-17(37-30(15)35)28(45)24-21(41)7-5-13(26(24)43)23(19-11-47-32(39-19)12-3-1-2-4-20(12)40)14-6-8-22(42)25(27(14)44)29(46)18-10-16(34)31(36)38-18/h1-11,23,37-38,40-44H |
| InChI Key | PGJSUOOMNBEQDS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H19Cl4N3O7S |
| Molecular Weight | 731.40 g/mol |
| Exact Mass | 730.966832 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| CHEMBL4579297 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.8699 | 86.99% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6812 | 68.12% |
| OATP2B1 inhibitior | + | 0.5777 | 57.77% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.6901 | 69.01% |
| P-glycoprotein substrate | - | 0.7515 | 75.15% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.5956 | 59.56% |
| CYP2C9 inhibition | + | 0.6271 | 62.71% |
| CYP2C19 inhibition | + | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.7841 | 78.41% |
| CYP1A2 inhibition | + | 0.8272 | 82.72% |
| CYP2C8 inhibition | + | 0.7329 | 73.29% |
| CYP inhibitory promiscuity | + | 0.7335 | 73.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7162 | 71.62% |
| Carcinogenicity (trinary) | Non-required | 0.6199 | 61.99% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.8079 | 80.79% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | + | 0.8774 | 87.74% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7504 | 75.04% |
| Acute Oral Toxicity (c) | III | 0.5180 | 51.80% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.7889 | 78.89% |
| Thyroid receptor binding | + | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | + | 0.5291 | 52.91% |
| PPAR gamma | + | 0.7172 | 71.72% |
| Honey bee toxicity | - | 0.8731 | 87.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.17% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.03% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.50% | 94.73% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 91.07% | 93.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.53% | 95.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.39% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.39% | 82.69% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.54% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.00% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.31% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.13% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.66% | 94.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.07% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.81% | 93.67% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.00% | 96.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.22% | 93.81% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.79% | 93.65% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.56% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.42% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.18% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720857 |
| LOTUS | LTS0146262 |
| wikiData | Q105208437 |