Oxytrofalcatin D
| Internal ID | e8bfd61b-7a64-49f5-9610-3a0cd46e885b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Benzoylindoles |
| IUPAC Name | (4-hydroxy-3-methoxyindol-1-yl)-(4-hydroxyphenyl)methanone |
| SMILES (Canonical) | COC1=CN(C2=C1C(=CC=C2)O)C(=O)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | COC1=CN(C2=C1C(=CC=C2)O)C(=O)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C16H13NO4/c1-21-14-9-17(12-3-2-4-13(19)15(12)14)16(20)10-5-7-11(18)8-6-10/h2-9,18-19H,1H3 |
| InChI Key | DZMMTSZAYZRIIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H13NO4 |
| Molecular Weight | 283.28 g/mol |
| Exact Mass | 283.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 71.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | + | 0.7194 | 71.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5976 | 59.76% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7272 | 72.72% |
| P-glycoprotein inhibitior | - | 0.7494 | 74.94% |
| P-glycoprotein substrate | - | 0.6984 | 69.84% |
| CYP3A4 substrate | + | 0.5088 | 50.88% |
| CYP2C9 substrate | - | 0.7830 | 78.30% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.6709 | 67.09% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | - | 0.6228 | 62.28% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | + | 0.6471 | 64.71% |
| CYP2C8 inhibition | + | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | - | 0.5072 | 50.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4296 | 42.96% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.6349 | 63.49% |
| Skin irritation | - | 0.8424 | 84.24% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | + | 0.6163 | 61.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7661 | 76.61% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.9367 | 93.67% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5962 | 59.62% |
| Nephrotoxicity | + | 0.4856 | 48.56% |
| Acute Oral Toxicity (c) | III | 0.6713 | 67.13% |
| Estrogen receptor binding | + | 0.8937 | 89.37% |
| Androgen receptor binding | + | 0.5580 | 55.80% |
| Thyroid receptor binding | + | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | + | 0.8884 | 88.84% |
| Aromatase binding | + | 0.8948 | 89.48% |
| PPAR gamma | + | 0.7180 | 71.80% |
| Honey bee toxicity | - | 0.9493 | 94.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | - | 0.5460 | 54.60% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.07% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.58% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.76% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.30% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.57% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.24% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.53% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46850205 |
| NPASS | NPC106197 |
| LOTUS | LTS0043251 |
| wikiData | Q104991886 |