(1R,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
| Internal ID | 3286ad64-6d7c-47ab-ac42-8032aac1a4a7 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1R,2R)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)CCCO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H]([C@@H](CO)OC2=C(C=C(C=C2)CCCO)O)O)O |
| InChI | InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3/t18-,19-/m1/s1 |
| InChI Key | KMYQEVOSRSCASE-RTBURBONSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| (1R,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol |
![2D Structure of (1R,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r-1-4-hydroxy-3-methoxyphenyl-2-2-hydroxy-4-3-hydroxypropylphenoxypropane-13-diol.jpg "2D Structure of (1R,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8505 | 85.05% |
| Caco-2 | - | 0.7300 | 73.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7620 | 76.20% |
| OATP2B1 inhibitior | - | 0.5801 | 58.01% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6027 | 60.27% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5265 | 52.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4412 | 44.12% |
| CYP3A4 inhibition | - | 0.8066 | 80.66% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.7720 | 77.20% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | + | 0.6976 | 69.76% |
| CYP2C8 inhibition | + | 0.5551 | 55.51% |
| CYP inhibitory promiscuity | - | 0.6649 | 66.49% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7033 | 70.33% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8548 | 85.48% |
| Skin irritation | - | 0.7491 | 74.91% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4244 | 42.44% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.7733 | 77.33% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8487 | 84.87% |
| Acute Oral Toxicity (c) | III | 0.7928 | 79.28% |
| Estrogen receptor binding | + | 0.8293 | 82.93% |
| Androgen receptor binding | + | 0.6059 | 60.59% |
| Thyroid receptor binding | + | 0.6903 | 69.03% |
| Glucocorticoid receptor binding | + | 0.5646 | 56.46% |
| Aromatase binding | - | 0.5078 | 50.78% |
| PPAR gamma | + | 0.6745 | 67.45% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5477 | 54.77% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.91% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.53% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.50% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.44% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.13% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.32% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.98% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.04% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.79% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.74% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.01% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.96% | 89.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.79% | 90.24% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.61% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.13% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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