Rickenyl D
| Internal ID | 566d5104-4025-4d34-a86f-ff51d9d7908a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2-(4-hydroxyphenyl)-4,6-dimethoxy-5-(4-methoxyphenyl)benzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O6/c1-25-15-10-6-13(7-11-15)17-20(26-2)18(23)16(19(24)21(17)27-3)12-4-8-14(22)9-5-12/h4-11,22-24H,1-3H3 |
| InChI Key | QOFOPUXDBNNMHW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL4206310 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | + | 0.5468 | 54.68% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7741 | 77.41% |
| OATP2B1 inhibitior | - | 0.5669 | 56.69% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.8269 | 82.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9479 | 94.79% |
| P-glycoprotein inhibitior | + | 0.5970 | 59.70% |
| P-glycoprotein substrate | - | 0.9612 | 96.12% |
| CYP3A4 substrate | - | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.6030 | 60.30% |
| CYP2C9 inhibition | - | 0.6440 | 64.40% |
| CYP2C19 inhibition | + | 0.6196 | 61.96% |
| CYP2D6 inhibition | - | 0.8604 | 86.04% |
| CYP1A2 inhibition | + | 0.6264 | 62.64% |
| CYP2C8 inhibition | + | 0.7394 | 73.94% |
| CYP inhibitory promiscuity | + | 0.8010 | 80.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.6152 | 61.52% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | + | 0.8592 | 85.92% |
| Skin irritation | - | 0.7893 | 78.93% |
| Skin corrosion | - | 0.8608 | 86.08% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3686 | 36.86% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6390 | 63.90% |
| Acute Oral Toxicity (c) | III | 0.6932 | 69.32% |
| Estrogen receptor binding | + | 0.9043 | 90.43% |
| Androgen receptor binding | + | 0.8165 | 81.65% |
| Thyroid receptor binding | + | 0.7619 | 76.19% |
| Glucocorticoid receptor binding | + | 0.8256 | 82.56% |
| Aromatase binding | + | 0.7274 | 72.74% |
| PPAR gamma | + | 0.8104 | 81.04% |
| Honey bee toxicity | - | 0.9661 | 96.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9525 | 95.25% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 97.36% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.81% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.88% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.96% | 94.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.85% | 94.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.97% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.91% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.31% | 92.68% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.06% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.56% | 86.92% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.26% | 88.48% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.06% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122211329 |
| LOTUS | LTS0066639 |
| wikiData | Q75069883 |