Orirubenone G
| Internal ID | bf047ff2-fa05-4337-a285-c3211d17e315 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (5R)-5-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O5/c1-13(5-4-12(17)18-13)7-11(16)9-6-8(14)2-3-10(9)15/h2-3,6,14-15H,4-5,7H2,1H3/t13-/m1/s1 |
| InChI Key | AZDWXZZLVFAEKQ-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9484 | 94.84% |
| Caco-2 | + | 0.6254 | 62.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9087 | 90.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7231 | 72.31% |
| P-glycoprotein inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein substrate | - | 0.8860 | 88.60% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.5947 | 59.47% |
| CYP2C9 inhibition | - | 0.8049 | 80.49% |
| CYP2C19 inhibition | - | 0.8326 | 83.26% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.7009 | 70.09% |
| CYP2C8 inhibition | - | 0.6177 | 61.77% |
| CYP inhibitory promiscuity | - | 0.9055 | 90.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.5830 | 58.30% |
| Skin irritation | - | 0.5223 | 52.23% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6095 | 60.95% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4762 | 47.62% |
| Acute Oral Toxicity (c) | III | 0.4934 | 49.34% |
| Estrogen receptor binding | + | 0.6889 | 68.89% |
| Androgen receptor binding | - | 0.5719 | 57.19% |
| Thyroid receptor binding | - | 0.7302 | 73.02% |
| Glucocorticoid receptor binding | + | 0.6919 | 69.19% |
| Aromatase binding | - | 0.5548 | 55.48% |
| PPAR gamma | - | 0.5144 | 51.44% |
| Honey bee toxicity | - | 0.9520 | 95.20% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 99.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.51% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.02% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.64% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.87% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.24% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.10% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101765505 |
| LOTUS | LTS0123722 |
| wikiData | Q104921628 |