Marinopyrrole F
| Internal ID | 9c162abd-a731-463e-a890-40c48c474df1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | 4,9,10-trichloro-6-(2-hydroxybenzoyl)-2-oxa-7,11-diazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),3,5,8(12),9,14,16-heptaen-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H11Cl3N2O4/c23-12-9-13(19(29)10-5-1-3-7-14(10)28)27-18-16(24)21(25)26-17(18)20(30)11-6-2-4-8-15(11)31-22(12)27/h1-9,26,28H |
| InChI Key | UMSYRMLQVAKNRA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H11Cl3N2O4 |
| Molecular Weight | 473.70 g/mol |
| Exact Mass | 471.978440 g/mol |
| Topological Polar Surface Area (TPSA) | 84.30 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL18545236 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.6233 | 62.33% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5260 | 52.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9133 | 91.33% |
| BSEP inhibitior | + | 0.8692 | 86.92% |
| P-glycoprotein inhibitior | - | 0.6023 | 60.23% |
| P-glycoprotein substrate | - | 0.7510 | 75.10% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.7997 | 79.97% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.8301 | 83.01% |
| CYP2C9 inhibition | - | 0.7860 | 78.60% |
| CYP2C19 inhibition | - | 0.7671 | 76.71% |
| CYP2D6 inhibition | - | 0.8407 | 84.07% |
| CYP1A2 inhibition | + | 0.7779 | 77.79% |
| CYP2C8 inhibition | + | 0.5566 | 55.66% |
| CYP inhibitory promiscuity | - | 0.6386 | 63.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6357 | 63.57% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8026 | 80.26% |
| Skin irritation | - | 0.8287 | 82.87% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7675 | 76.75% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9105 | 91.05% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5770 | 57.70% |
| Acute Oral Toxicity (c) | III | 0.6060 | 60.60% |
| Estrogen receptor binding | + | 0.7654 | 76.54% |
| Androgen receptor binding | + | 0.7970 | 79.70% |
| Thyroid receptor binding | + | 0.6249 | 62.49% |
| Glucocorticoid receptor binding | + | 0.8162 | 81.62% |
| Aromatase binding | + | 0.5882 | 58.82% |
| PPAR gamma | + | 0.8512 | 85.12% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9361 | 93.61% |
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 | 95.76% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.44% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.46% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.01% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.76% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.12% | 93.40% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.93% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.54% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.59% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.40% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.77% | 96.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.92% | 85.11% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 83.57% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.70% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.12% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.97% | 96.77% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.58% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.82% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46221634 |
| LOTUS | LTS0225061 |
| wikiData | Q77561628 |