2''-oxoasterriquinol D methyl ether
| Internal ID | 02e549e8-bf35-498c-8c85-7d091ed888db |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-1,3-dihydroindol-2-one |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1OC)C2=CNC3=CC=CC=C32)OC)OC)C4C5=CC=CC=C5NC4=O |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1OC)C2=CNC3=CC=CC=C32)OC)OC)C4C5=CC=CC=C5NC4=O |
| InChI | InChI=1S/C26H24N2O5/c1-30-22-20(16-13-27-17-11-7-5-9-14(16)17)23(31-2)25(33-4)21(24(22)32-3)19-15-10-6-8-12-18(15)28-26(19)29/h5-13,19,27H,1-4H3,(H,28,29) |
| InChI Key | PIDRCQPDGNKKGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H24N2O5 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.6135 | 61.35% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6555 | 65.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9637 | 96.37% |
| P-glycoprotein inhibitior | + | 0.8585 | 85.85% |
| P-glycoprotein substrate | - | 0.6386 | 63.86% |
| CYP3A4 substrate | + | 0.6949 | 69.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7664 | 76.64% |
| CYP3A4 inhibition | + | 0.7044 | 70.44% |
| CYP2C9 inhibition | + | 0.5089 | 50.89% |
| CYP2C19 inhibition | - | 0.6783 | 67.83% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.6228 | 62.28% |
| CYP2C8 inhibition | + | 0.5668 | 56.68% |
| CYP inhibitory promiscuity | + | 0.8067 | 80.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.3942 | 39.42% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.8700 | 87.00% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8156 | 81.56% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.9443 | 94.43% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6631 | 66.31% |
| Acute Oral Toxicity (c) | III | 0.4710 | 47.10% |
| Estrogen receptor binding | + | 0.8652 | 86.52% |
| Androgen receptor binding | + | 0.8431 | 84.31% |
| Thyroid receptor binding | + | 0.7984 | 79.84% |
| Glucocorticoid receptor binding | + | 0.8334 | 83.34% |
| Aromatase binding | + | 0.5739 | 57.39% |
| PPAR gamma | + | 0.7531 | 75.31% |
| Honey bee toxicity | - | 0.8162 | 81.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7922 | 79.22% |
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 | 99.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 94.29% | 81.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.07% | 94.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.34% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.55% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.94% | 94.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.91% | 92.67% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.73% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.38% | 94.08% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.09% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.71% | 89.44% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.25% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.02% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.83% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.01% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.94% | 82.69% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.63% | 83.10% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.29% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.42% | 85.14% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.39% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10718149 |
| LOTUS | LTS0271736 |
| wikiData | Q77371662 |