Curtisian R
| Internal ID | e842155f-1a8e-491f-942c-790764354db8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H30O8/c37-27-17-13-25(14-18-27)31-34(42)36(44-30(40)22-12-24-9-5-2-6-10-24)32(26-15-19-28(38)20-16-26)33(41)35(31)43-29(39)21-11-23-7-3-1-4-8-23/h1-10,13-20,37-38,41-42H,11-12,21-22H2 |
| InChI Key | RSJHANLRRLEXNS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H30O8 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate |
| (2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(3-phenylpropanoyloxy)phenyl) 3-phenylpropanoate |
| RefChem:128928 |
| CHEMBL538127 |
| CHEBI:205291 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9428 | 94.28% |
| Caco-2 | - | 0.8818 | 88.18% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.9205 | 92.05% |
| OATP2B1 inhibitior | + | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | + | 0.8604 | 86.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | + | 0.8419 | 84.19% |
| P-glycoprotein substrate | - | 0.9064 | 90.64% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7845 | 78.45% |
| CYP3A4 inhibition | - | 0.9276 | 92.76% |
| CYP2C9 inhibition | + | 0.7231 | 72.31% |
| CYP2C19 inhibition | - | 0.6678 | 66.78% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.6341 | 63.41% |
| CYP2C8 inhibition | + | 0.9553 | 95.53% |
| CYP inhibitory promiscuity | - | 0.7903 | 79.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7776 | 77.76% |
| Carcinogenicity (trinary) | Non-required | 0.6396 | 63.96% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.7223 | 72.23% |
| Skin irritation | - | 0.7782 | 77.82% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3928 | 39.28% |
| Micronuclear | + | 0.5077 | 50.77% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8901 | 89.01% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7452 | 74.52% |
| Acute Oral Toxicity (c) | III | 0.7745 | 77.45% |
| Estrogen receptor binding | + | 0.8744 | 87.44% |
| Androgen receptor binding | + | 0.8269 | 82.69% |
| Thyroid receptor binding | + | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | + | 0.7012 | 70.12% |
| Aromatase binding | - | 0.4923 | 49.23% |
| PPAR gamma | + | 0.7493 | 74.93% |
| Honey bee toxicity | - | 0.8101 | 81.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.07% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.71% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.89% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.09% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.63% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.23% | 92.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.78% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.01% | 99.15% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.52% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.17% | 95.56% |
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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| PubChem | 44241573 |
| LOTUS | LTS0014675 |
| wikiData | Q77423451 |