(1R,2R,3R)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,2,3-triol
| Internal ID | 20295df5-f060-412c-af69-4ce592c856fa |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols |
| IUPAC Name | (1R,2R,3R)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O6/c16-9-3-1-8(2-4-9)13(19)15(21)14(20)11-6-5-10(17)7-12(11)18/h1-7,13-21H/t13-,14-,15-/m1/s1 |
| InChI Key | WZHWRUXUMOFYTA-RBSFLKMASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O6 |
| Molecular Weight | 292.28 g/mol |
| Exact Mass | 292.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9117 | 91.17% |
| Caco-2 | - | 0.8245 | 82.45% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6380 | 63.80% |
| OATP2B1 inhibitior | - | 0.7087 | 70.87% |
| OATP1B1 inhibitior | + | 0.9007 | 90.07% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8450 | 84.50% |
| P-glycoprotein inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein substrate | - | 0.8558 | 85.58% |
| CYP3A4 substrate | - | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 0.7949 | 79.49% |
| CYP2D6 substrate | + | 0.3445 | 34.45% |
| CYP3A4 inhibition | - | 0.6833 | 68.33% |
| CYP2C9 inhibition | - | 0.5625 | 56.25% |
| CYP2C19 inhibition | - | 0.9120 | 91.20% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | + | 0.8285 | 82.85% |
| CYP2C8 inhibition | - | 0.8047 | 80.47% |
| CYP inhibitory promiscuity | + | 0.5852 | 58.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7523 | 75.23% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9635 | 96.35% |
| Eye irritation | + | 0.8809 | 88.09% |
| Skin irritation | + | 0.6689 | 66.89% |
| Skin corrosion | - | 0.5720 | 57.20% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7263 | 72.63% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8946 | 89.46% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7757 | 77.57% |
| Acute Oral Toxicity (c) | III | 0.8502 | 85.02% |
| Estrogen receptor binding | - | 0.5720 | 57.20% |
| Androgen receptor binding | - | 0.4897 | 48.97% |
| Thyroid receptor binding | + | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | + | 0.6377 | 63.77% |
| Aromatase binding | + | 0.7213 | 72.13% |
| PPAR gamma | + | 0.6750 | 67.50% |
| Honey bee toxicity | - | 0.7857 | 78.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 | 95.60% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.87% | 98.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.07% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.85% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.57% | 99.15% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.29% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 83.45% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.51% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.28% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.85% | 89.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.22% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.00% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162869017 |
| LOTUS | LTS0204103 |
| wikiData | Q105323185 |