4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol
| Internal ID | f965122d-11ca-4d0b-b055-98f588f7dc93 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol |
| SMILES (Canonical) | CC(C(C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC |
| SMILES (Isomeric) | C[C@@H]([C@H](C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC |
| InChI | InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3/t14-,21+/m0/s1 |
| InChI Key | YRXTUYZHIHAYPF-LHSJRXKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/07/4-1s2s-2-26-dimethoxy-4-prop-2-enylphenoxy-1-methoxypropyl-2-methoxyphenol.jpg "2D Structure of 4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.7689 | 76.89% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7440 | 74.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8323 | 83.23% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6759 | 67.59% |
| P-glycoprotein inhibitior | + | 0.7957 | 79.57% |
| P-glycoprotein substrate | - | 0.7165 | 71.65% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4073 | 40.73% |
| CYP3A4 inhibition | + | 0.7125 | 71.25% |
| CYP2C9 inhibition | - | 0.9136 | 91.36% |
| CYP2C19 inhibition | + | 0.6686 | 66.86% |
| CYP2D6 inhibition | - | 0.7969 | 79.69% |
| CYP1A2 inhibition | + | 0.6067 | 60.67% |
| CYP2C8 inhibition | + | 0.5797 | 57.97% |
| CYP inhibitory promiscuity | + | 0.7601 | 76.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7721 | 77.21% |
| Carcinogenicity (trinary) | Non-required | 0.6590 | 65.90% |
| Eye corrosion | - | 0.9657 | 96.57% |
| Eye irritation | - | 0.8295 | 82.95% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8082 | 80.82% |
| Micronuclear | - | 0.5508 | 55.08% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7270 | 72.70% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6913 | 69.13% |
| Acute Oral Toxicity (c) | III | 0.6701 | 67.01% |
| Estrogen receptor binding | + | 0.8237 | 82.37% |
| Androgen receptor binding | - | 0.5427 | 54.27% |
| Thyroid receptor binding | + | 0.7630 | 76.30% |
| Glucocorticoid receptor binding | + | 0.8044 | 80.44% |
| Aromatase binding | + | 0.6851 | 68.51% |
| PPAR gamma | + | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.8482 | 84.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 97.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.63% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.56% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.93% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.38% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.03% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.05% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.57% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52326161 |
| NPASS | NPC141529 |
| LOTUS | LTS0147588 |
| wikiData | Q105353232 |