(1R,2R)-1-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-1-(4-methoxyphenyl)propan-2-ol
| Internal ID | de0f5c9f-275d-4fbe-8e81-273afb9060ff |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | (1R,2R)-1-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-1-(4-methoxyphenyl)propan-2-ol |
| SMILES (Canonical) | CC(C(C1=CC=C(C=C1)OC)OC(C)C(C2=CC=C(C=C2)OC)O)O |
| SMILES (Isomeric) | C[C@H]([C@@H](C1=CC=C(C=C1)OC)O[C@@H](C)[C@@H](C2=CC=C(C=C2)OC)O)O |
| InChI | InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3/t13-,14+,19+,20+/m1/s1 |
| InChI Key | TXTILWZRXPOUKA-NIHZBZNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1R,2R)-1-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-1-(4-methoxyphenyl)propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r-1-1r2s-1-hydroxy-1-4-methoxyphenylpropan-2-yloxy-1-4-methoxyphenylpropan-2-ol.jpg "2D Structure of (1R,2R)-1-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-1-(4-methoxyphenyl)propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.5696 | 56.96% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8407 | 84.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.8542 | 85.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4571 | 45.71% |
| P-glycoprotein inhibitior | - | 0.5109 | 51.09% |
| P-glycoprotein substrate | - | 0.8438 | 84.38% |
| CYP3A4 substrate | - | 0.6561 | 65.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4119 | 41.19% |
| CYP3A4 inhibition | - | 0.6761 | 67.61% |
| CYP2C9 inhibition | - | 0.8818 | 88.18% |
| CYP2C19 inhibition | - | 0.5106 | 51.06% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.6115 | 61.15% |
| CYP2C8 inhibition | - | 0.9607 | 96.07% |
| CYP inhibitory promiscuity | - | 0.5423 | 54.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6767 | 67.67% |
| Carcinogenicity (trinary) | Non-required | 0.5746 | 57.46% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.7919 | 79.19% |
| Skin irritation | - | 0.8523 | 85.23% |
| Skin corrosion | - | 0.9885 | 98.85% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7347 | 73.47% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.7210 | 72.10% |
| skin sensitisation | - | 0.8692 | 86.92% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5634 | 56.34% |
| Acute Oral Toxicity (c) | III | 0.7967 | 79.67% |
| Estrogen receptor binding | + | 0.5943 | 59.43% |
| Androgen receptor binding | + | 0.6845 | 68.45% |
| Thyroid receptor binding | + | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | + | 0.6055 | 60.55% |
| Aromatase binding | - | 0.4878 | 48.78% |
| PPAR gamma | - | 0.5469 | 54.69% |
| Honey bee toxicity | - | 0.9360 | 93.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8942 | 89.42% |
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 | 95.96% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.80% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.22% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.76% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.66% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.81% | 93.31% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.47% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.43% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.15% | 91.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.24% | 99.15% |
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