Rubrolide R
| Internal ID | 46f0cd0c-540c-43c7-a3d4-2c593aad3667 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (5Z)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-4-(4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O4/c1-14(2)3-5-17-11-15(4-10-20(17)24)12-21-19(13-22(25)26-21)16-6-8-18(23)9-7-16/h3-4,6-13,23-24H,5H2,1-2H3/b21-12- |
| InChI Key | YOGCCOGHOCSMQE-MTJSOVHGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H20O4 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:180259 |
| (5Z)-5-((4-hydroxy-3-(3-methylbut-2-enyl)phenyl)methylidene)-4-(4-hydroxyphenyl)furan-2-one |
| CHEBI:212813 |
| (5Z)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-4-(4-hydroxyphenyl)uran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.5543 | 55.43% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8934 | 89.34% |
| OATP2B1 inhibitior | - | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.8625 | 86.25% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.6067 | 60.67% |
| P-glycoprotein substrate | - | 0.8561 | 85.61% |
| CYP3A4 substrate | + | 0.5361 | 53.61% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.6136 | 61.36% |
| CYP2C9 inhibition | + | 0.9108 | 91.08% |
| CYP2C19 inhibition | + | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.7702 | 77.02% |
| CYP1A2 inhibition | + | 0.7715 | 77.15% |
| CYP2C8 inhibition | + | 0.5966 | 59.66% |
| CYP inhibitory promiscuity | + | 0.9542 | 95.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8435 | 84.35% |
| Carcinogenicity (trinary) | Non-required | 0.5097 | 50.97% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | + | 0.5879 | 58.79% |
| Skin irritation | - | 0.7664 | 76.64% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5051 | 50.51% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6542 | 65.42% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4681 | 46.81% |
| Acute Oral Toxicity (c) | III | 0.6582 | 65.82% |
| Estrogen receptor binding | + | 0.9587 | 95.87% |
| Androgen receptor binding | + | 0.9141 | 91.41% |
| Thyroid receptor binding | + | 0.6755 | 67.55% |
| Glucocorticoid receptor binding | + | 0.9085 | 90.85% |
| Aromatase binding | + | 0.6519 | 65.19% |
| PPAR gamma | + | 0.9123 | 91.23% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.28% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.70% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.36% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.87% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.38% | 96.12% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.00% | 91.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.49% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.26% | 93.40% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.82% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.55% | 94.80% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.45% | 97.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.97% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.42% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.23% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101885282 |
| LOTUS | LTS0179493 |
| wikiData | Q105351293 |