Orhalquinone
| Internal ID | d2b61478-8dcc-40a6-ba22-171de9156b12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-hydroxy-4,12b-dimethyl-1,2-dihydrobenzo[a]anthracene-6,8,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O4/c1-10-4-3-7-20(2)14-9-12-11(15(21)5-6-16(12)22)8-13(14)18(23)19(24)17(10)20/h4-6,8-9,24H,3,7H2,1-2H3 |
| InChI Key | QDENTZCNQRGGAZ-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) | 71.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.6686 | 66.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8364 | 83.64% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5655 | 56.55% |
| P-glycoprotein inhibitior | - | 0.8285 | 82.85% |
| P-glycoprotein substrate | - | 0.7941 | 79.41% |
| CYP3A4 substrate | + | 0.5882 | 58.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7928 | 79.28% |
| CYP2C9 inhibition | - | 0.5058 | 50.58% |
| CYP2C19 inhibition | - | 0.7199 | 71.99% |
| CYP2D6 inhibition | - | 0.5888 | 58.88% |
| CYP1A2 inhibition | + | 0.7911 | 79.11% |
| CYP2C8 inhibition | - | 0.8561 | 85.61% |
| CYP inhibitory promiscuity | - | 0.6048 | 60.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5648 | 56.48% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8129 | 81.29% |
| Skin irritation | + | 0.5624 | 56.24% |
| Skin corrosion | - | 0.9033 | 90.33% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6328 | 63.28% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5719 | 57.19% |
| skin sensitisation | - | 0.6266 | 62.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4904 | 49.04% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.7179 | 71.79% |
| Androgen receptor binding | + | 0.5685 | 56.85% |
| Thyroid receptor binding | - | 0.6796 | 67.96% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | - | 0.5994 | 59.94% |
| PPAR gamma | + | 0.8341 | 83.41% |
| Honey bee toxicity | - | 0.9405 | 94.05% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2094108 | P49354 | Protein farnesyltransferase |
410 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.82% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.86% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.22% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.11% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.67% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.65% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.38% | 90.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.31% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.54% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.46% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.14% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.87% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46927876 |
| LOTUS | LTS0051505 |
| wikiData | Q105218791 |