4,8,10-trihydroxy-2,10,11,12-tetrahydro-1H-perylen-3-one
| Internal ID | 2b4effaf-6e20-467e-bca4-e59773b660b0 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | 4,8,10-trihydroxy-2,10,11,12-tetrahydro-1H-perylen-3-one |
| SMILES (Canonical) | C1CC2=C3C(=CC(=CC3=C4C=CC(=C5C4=C2CCC5=O)O)O)C1O |
| SMILES (Isomeric) | C1CC2=C3C(=CC(=CC3=C4C=CC(=C5C4=C2CCC5=O)O)O)C1O |
| InChI | InChI=1S/C20H16O4/c21-9-7-13-12-3-6-17(24)20-16(23)5-2-11(19(12)20)10-1-4-15(22)14(8-9)18(10)13/h3,6-8,15,21-22,24H,1-2,4-5H2 |
| InChI Key | QGJYUNNYYGGAKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O4 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.7360 | 73.60% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8819 | 88.19% |
| OATP2B1 inhibitior | + | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9321 | 93.21% |
| BSEP inhibitior | - | 0.6079 | 60.79% |
| P-glycoprotein inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein substrate | - | 0.7981 | 79.81% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.6956 | 69.56% |
| CYP2C9 inhibition | - | 0.7658 | 76.58% |
| CYP2C19 inhibition | - | 0.5308 | 53.08% |
| CYP2D6 inhibition | - | 0.8573 | 85.73% |
| CYP1A2 inhibition | + | 0.8316 | 83.16% |
| CYP2C8 inhibition | + | 0.4778 | 47.78% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.5308 | 53.08% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.6580 | 65.80% |
| Skin irritation | - | 0.5705 | 57.05% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | + | 0.7192 | 71.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7124 | 71.24% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8108 | 81.08% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.7944 | 79.44% |
| Estrogen receptor binding | + | 0.7714 | 77.14% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | + | 0.5165 | 51.65% |
| Glucocorticoid receptor binding | + | 0.8436 | 84.36% |
| Aromatase binding | - | 0.7114 | 71.14% |
| PPAR gamma | + | 0.9187 | 91.87% |
| Honey bee toxicity | - | 0.8566 | 85.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 | 99.69% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.02% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.73% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.21% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.38% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.03% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.48% | 95.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.07% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.42% | 98.35% |
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 | 162831417 |
| LOTUS | LTS0019571 |
| wikiData | Q104195793 |