Mindapyrrole C
| Internal ID | 7619c8d8-d377-4aea-a20e-1905e3f76d8c |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids |
| IUPAC Name | [3-[[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-5-[[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl]-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methyl]-2,4-dihydroxyphenyl]methyl]-2,6-dihydroxyphenyl]-(4,5-dichloro-1H-pyrrol-2-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H26Cl6N4O10S/c45-20-11-23(51-41(20)48)38(62)31-28(56)7-5-15(34(31)58)9-16-10-19(37(61)33(35(16)59)40(64)25-13-22(47)43(50)53-25)30(26-14-65-44(54-26)17-3-1-2-4-27(17)55)18-6-8-29(57)32(36(18)60)39(63)24-12-21(46)42(49)52-24/h1-8,10-14,30,51-53,55-61H,9H2 |
| InChI Key | MADIKJAZYIGDAS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H26Cl6N4O10S |
| Molecular Weight | 1015.50 g/mol |
| Exact Mass | 1013.947130 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 13.30 |
| Atomic LogP (AlogP) | 11.12 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 12 |
| CHEMBL4564349 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9624 | 96.24% |
| Caco-2 | - | 0.8696 | 86.96% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6678 | 66.78% |
| OATP2B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8649 | 86.49% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9454 | 94.54% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | - | 0.5620 | 56.20% |
| CYP3A4 substrate | + | 0.6673 | 66.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8383 | 83.83% |
| CYP3A4 inhibition | + | 0.5533 | 55.33% |
| CYP2C9 inhibition | + | 0.5804 | 58.04% |
| CYP2C19 inhibition | + | 0.6286 | 62.86% |
| CYP2D6 inhibition | - | 0.7562 | 75.62% |
| CYP1A2 inhibition | + | 0.7847 | 78.47% |
| CYP2C8 inhibition | + | 0.7966 | 79.66% |
| CYP inhibitory promiscuity | + | 0.7567 | 75.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7043 | 70.43% |
| Carcinogenicity (trinary) | Non-required | 0.6205 | 62.05% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | + | 0.8733 | 87.33% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7792 | 77.92% |
| Acute Oral Toxicity (c) | III | 0.5542 | 55.42% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.8142 | 81.42% |
| Thyroid receptor binding | + | 0.6037 | 60.37% |
| Glucocorticoid receptor binding | + | 0.6356 | 63.56% |
| Aromatase binding | + | 0.5686 | 56.86% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.7803 | 78.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 | 98.15% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.56% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.12% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.88% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.72% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.51% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.04% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.41% | 96.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.27% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.27% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.14% | 82.69% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.69% | 89.34% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.31% | 96.67% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.22% | 93.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.88% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.64% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.61% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.23% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720858 |
| LOTUS | LTS0149695 |
| wikiData | Q105160276 |