2,6-Dimethoxy-9-phenylphenalen-1-one
| Internal ID | 79fd53e3-039c-448d-b814-7de1e17348bd |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 2,6-dimethoxy-9-phenylphenalen-1-one |
| SMILES (Canonical) | COC1=C2C=CC(=C3C2=C(C=C1)C=C(C3=O)OC)C4=CC=CC=C4 |
| SMILES (Isomeric) | COC1=C2C=CC(=C3C2=C(C=C1)C=C(C3=O)OC)C4=CC=CC=C4 |
| InChI | InChI=1S/C21H16O3/c1-23-17-11-8-14-12-18(24-2)21(22)20-15(9-10-16(17)19(14)20)13-6-4-3-5-7-13/h3-12H,1-2H3 |
| InChI Key | RGAMWXVDURAYGK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H16O3 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9312 | 93.12% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8633 | 86.33% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9800 | 98.00% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8818 | 88.18% |
| P-glycoprotein inhibitior | + | 0.8079 | 80.79% |
| P-glycoprotein substrate | - | 0.6852 | 68.52% |
| CYP3A4 substrate | + | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7143 | 71.43% |
| CYP3A4 inhibition | + | 0.7409 | 74.09% |
| CYP2C9 inhibition | + | 0.8234 | 82.34% |
| CYP2C19 inhibition | + | 0.8550 | 85.50% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | + | 0.9240 | 92.40% |
| CYP2C8 inhibition | + | 0.8372 | 83.72% |
| CYP inhibitory promiscuity | + | 0.9299 | 92.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8873 | 88.73% |
| Carcinogenicity (trinary) | Non-required | 0.4002 | 40.02% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | + | 0.7666 | 76.66% |
| Skin irritation | - | 0.6239 | 62.39% |
| Skin corrosion | - | 0.9852 | 98.52% |
| Ames mutagenesis | + | 0.6646 | 66.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3607 | 36.07% |
| Micronuclear | + | 0.7018 | 70.18% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7653 | 76.53% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7952 | 79.52% |
| Acute Oral Toxicity (c) | III | 0.5195 | 51.95% |
| Estrogen receptor binding | + | 0.9229 | 92.29% |
| Androgen receptor binding | + | 0.9413 | 94.13% |
| Thyroid receptor binding | + | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | + | 0.8981 | 89.81% |
| Aromatase binding | + | 0.7943 | 79.43% |
| PPAR gamma | + | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.7350 | 73.50% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7226 | 72.26% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 96.68% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 96.20% | 89.76% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.09% | 90.20% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.73% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.82% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.05% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.92% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.90% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.39% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.76% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.60% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.94% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.91% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.56% | 97.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.68% | 94.03% |
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 | 85774348 |
| LOTUS | LTS0220467 |
| wikiData | Q105235744 |