2-Hydroxy-8-(4-hydroxyphenyl)-phenalen-1-one
| Internal ID | c5d0f07c-8de1-4e70-bd09-6655971d9844 |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 2-hydroxy-8-(4-hydroxyphenyl)phenalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H12O3/c20-15-6-4-11(5-7-15)14-8-12-2-1-3-13-10-17(21)19(22)16(9-14)18(12)13/h1-10,20-21H |
| InChI Key | GCTSBDPGEOFWBK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H12O3 |
| Molecular Weight | 288.30 g/mol |
| Exact Mass | 288.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 847158-23-0 |
| 1H-Phenalen-1-one, 2-hydroxy-8-(4-hydroxyphenyl)- |
| DTXSID80415911 |
| 2-hydroxy-8-(4-hydroxyphenyl)-phenalen-1-one |
| InChI=1/C19H12O3/c20-15-6-4-11(5-7-15)14-8-12-2-1-3-13-10-17(21)19(22)16(9-14)18(12)13/h1-10,20-21 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5312 | 53.12% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7496 | 74.96% |
| OATP2B1 inhibitior | - | 0.7005 | 70.05% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.8298 | 82.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5565 | 55.65% |
| P-glycoprotein inhibitior | - | 0.8979 | 89.79% |
| P-glycoprotein substrate | - | 0.8702 | 87.02% |
| CYP3A4 substrate | + | 0.5099 | 50.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7901 | 79.01% |
| CYP3A4 inhibition | - | 0.6748 | 67.48% |
| CYP2C9 inhibition | + | 0.8077 | 80.77% |
| CYP2C19 inhibition | - | 0.6766 | 67.66% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | + | 0.6873 | 68.73% |
| CYP2C8 inhibition | + | 0.6282 | 62.82% |
| CYP inhibitory promiscuity | + | 0.8148 | 81.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Warning | 0.4535 | 45.35% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | + | 0.9198 | 91.98% |
| Skin irritation | + | 0.6689 | 66.89% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8591 | 85.91% |
| Micronuclear | + | 0.6418 | 64.18% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | + | 0.7005 | 70.05% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7529 | 75.29% |
| Acute Oral Toxicity (c) | III | 0.5738 | 57.38% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.9282 | 92.82% |
| Thyroid receptor binding | + | 0.5782 | 57.82% |
| Glucocorticoid receptor binding | + | 0.9379 | 93.79% |
| Aromatase binding | + | 0.8724 | 87.24% |
| PPAR gamma | + | 0.9378 | 93.78% |
| Honey bee toxicity | - | 0.8179 | 81.79% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.08% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.10% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.24% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.89% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.79% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.21% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.25% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.34% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.42% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.77% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5324481 |
| LOTUS | LTS0090994 |
| wikiData | Q82224983 |