(2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one
| Internal ID | 097b64a4-ddec-4dbe-ac13-ecdb1a2cc51a |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)C(CO)OC2=C(C=C(C=C2)CCCO)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)[C@H](CO)OC2=C(C=C(C=C2)CCCO)OC |
| InChI | InChI=1S/C21H26O8/c1-26-16-9-13(5-4-8-22)6-7-15(16)29-19(12-23)20(24)14-10-17(27-2)21(25)18(11-14)28-3/h6-7,9-11,19,22-23,25H,4-5,8,12H2,1-3H3/t19-/m0/s1 |
| InChI Key | OBLZEQONZQCOAS-IBGZPJMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/96dfea60-257e-11ee-bca3-53409c7eff9f.jpg "2D Structure of (2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.5554 | 55.54% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8799 | 87.99% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8048 | 80.48% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6841 | 68.41% |
| P-glycoprotein inhibitior | + | 0.7673 | 76.73% |
| P-glycoprotein substrate | + | 0.6763 | 67.63% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6982 | 69.82% |
| CYP3A4 inhibition | - | 0.7415 | 74.15% |
| CYP2C9 inhibition | - | 0.7678 | 76.78% |
| CYP2C19 inhibition | - | 0.7413 | 74.13% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | + | 0.6444 | 64.44% |
| CYP2C8 inhibition | + | 0.8827 | 88.27% |
| CYP inhibitory promiscuity | - | 0.8230 | 82.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7283 | 72.83% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8107 | 81.07% |
| Skin irritation | - | 0.8547 | 85.47% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5681 | 56.81% |
| Micronuclear | - | 0.7241 | 72.41% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9097 | 90.97% |
| Acute Oral Toxicity (c) | III | 0.8225 | 82.25% |
| Estrogen receptor binding | + | 0.8396 | 83.96% |
| Androgen receptor binding | + | 0.6505 | 65.05% |
| Thyroid receptor binding | + | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | - | 0.6320 | 63.20% |
| PPAR gamma | + | 0.6237 | 62.37% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7947 | 79.47% |
| Fish aquatic toxicity | - | 0.3681 | 36.81% |
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 | 97.41% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.68% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.97% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.02% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.71% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.05% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.44% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.00% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
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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| PubChem | 92466671 |
| NPASS | NPC193375 |
| LOTUS | LTS0121393 |
| wikiData | Q105189062 |