2,6-Dimethoxy-5-hydroxy-7-phenyl-1H-phenalen-1-one
| Internal ID | 081cf038-7682-4da3-b687-8f24fafcc84e |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 5-hydroxy-2,6-dimethoxy-7-phenylphenalen-1-one |
| SMILES (Canonical) | COC1=CC2=CC(=C(C3=C(C=CC(=C23)C1=O)C4=CC=CC=C4)OC)O |
| SMILES (Isomeric) | COC1=CC2=CC(=C(C3=C(C=CC(=C23)C1=O)C4=CC=CC=C4)OC)O |
| InChI | InChI=1S/C21H16O4/c1-24-17-11-13-10-16(22)21(25-2)19-14(12-6-4-3-5-7-12)8-9-15(18(13)19)20(17)23/h3-11,22H,1-2H3 |
| InChI Key | YJXUQVXIGCQNNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O4 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9061 | 90.61% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8531 | 85.31% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7102 | 71.02% |
| P-glycoprotein inhibitior | + | 0.6963 | 69.63% |
| P-glycoprotein substrate | - | 0.8932 | 89.32% |
| CYP3A4 substrate | - | 0.5062 | 50.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7244 | 72.44% |
| CYP3A4 inhibition | + | 0.7574 | 75.74% |
| CYP2C9 inhibition | + | 0.7645 | 76.45% |
| CYP2C19 inhibition | + | 0.8280 | 82.80% |
| CYP2D6 inhibition | - | 0.8373 | 83.73% |
| CYP1A2 inhibition | + | 0.8561 | 85.61% |
| CYP2C8 inhibition | + | 0.4832 | 48.32% |
| CYP inhibitory promiscuity | + | 0.8309 | 83.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8873 | 88.73% |
| Carcinogenicity (trinary) | Non-required | 0.4486 | 44.86% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.5835 | 58.35% |
| Skin irritation | - | 0.6085 | 60.85% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6602 | 66.02% |
| Micronuclear | + | 0.7918 | 79.18% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8227 | 82.27% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5523 | 55.23% |
| Acute Oral Toxicity (c) | III | 0.4645 | 46.45% |
| Estrogen receptor binding | + | 0.9043 | 90.43% |
| Androgen receptor binding | + | 0.7929 | 79.29% |
| Thyroid receptor binding | + | 0.5939 | 59.39% |
| Glucocorticoid receptor binding | + | 0.7052 | 70.52% |
| Aromatase binding | + | 0.6954 | 69.54% |
| PPAR gamma | + | 0.8024 | 80.24% |
| Honey bee toxicity | - | 0.8675 | 86.75% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.43% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.89% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.69% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.68% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.34% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.00% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.40% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.39% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85730242 |
| NPASS | NPC186255 |
| LOTUS | LTS0090183 |
| wikiData | Q105349544 |