1-(4-Hydroxy-3-methoxyphenyl)-2-(4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy)propane-1,3-diol
| Internal ID | 6c23cab6-36af-4c11-8222-687c2de45fb2 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)CCCO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)CCCO |
| InChI | InChI=1S/C21H28O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h6-7,9-11,19-20,22-25H,4-5,8,12H2,1-3H3 |
| InChI Key | PDPGPZQOSGGKIP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| 80292-57-5 |
| 1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| SCHEMBL671200 |
| AKOS040734335 |
| (7S,8R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-di-methoxyphenoxy]-1,3-propanediol |
| 1-(4'-hydroxy-3'-methoxyphenyl)-2-[4''-(3-hydroxypropyl)-2'',6''-dimethoxyphenoxy] propane-1,3-diol |
| erythro-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]-1,3-propanediol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9356 | 93.56% |
| Caco-2 | + | 0.5056 | 50.56% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7637 | 76.37% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5451 | 54.51% |
| P-glycoprotein inhibitior | + | 0.6882 | 68.82% |
| P-glycoprotein substrate | - | 0.5465 | 54.65% |
| CYP3A4 substrate | + | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4412 | 44.12% |
| CYP3A4 inhibition | - | 0.7680 | 76.80% |
| CYP2C9 inhibition | - | 0.7488 | 74.88% |
| CYP2C19 inhibition | - | 0.7705 | 77.05% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.5077 | 50.77% |
| CYP2C8 inhibition | + | 0.6883 | 68.83% |
| CYP inhibitory promiscuity | - | 0.7565 | 75.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7299 | 72.99% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8819 | 88.19% |
| Skin irritation | - | 0.8289 | 82.89% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4647 | 46.47% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7684 | 76.84% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8697 | 86.97% |
| Acute Oral Toxicity (c) | III | 0.8252 | 82.52% |
| Estrogen receptor binding | + | 0.8857 | 88.57% |
| Androgen receptor binding | + | 0.6013 | 60.13% |
| Thyroid receptor binding | + | 0.7621 | 76.21% |
| Glucocorticoid receptor binding | + | 0.7051 | 70.51% |
| Aromatase binding | - | 0.5828 | 58.28% |
| PPAR gamma | + | 0.5946 | 59.46% |
| Honey bee toxicity | - | 0.9039 | 90.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5115 | 51.15% |
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 | 98.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.01% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.92% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.11% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.55% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.94% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.49% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.07% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.43% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.09% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.00% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.49% | 96.00% |
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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| There are no matching plants. |
| PubChem | 66765176 |
| LOTUS | LTS0195899 |
| wikiData | Q105206650 |