3-[2-[(2S)-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-2-methylchromen-6-yl]ethyl]benzene-1,2-diol
| Internal ID | d05ff0cc-59de-4ef8-9a35-c8d06b423d98 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 3-[2-[(2S)-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-2-methylchromen-6-yl]ethyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O4/c1-17(16-25)5-4-13-24(2)14-12-20-15-18(9-11-22(20)28-24)8-10-19-6-3-7-21(26)23(19)27/h3,5-7,9,11-12,14-15,25-27H,4,8,10,13,16H2,1-2H3/b17-5+/t24-/m0/s1 |
| InChI Key | MYFQBSFOYRALBJ-VADOKVSRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28O4 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(2S)-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-2-methylchromen-6-yl]ethyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-2s-2-e-5-hydroxy-4-methylpent-3-enyl-2-methylchromen-6-ylethylbenzene-12-diol.jpg "2D Structure of 3-[2-[(2S)-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-2-methylchromen-6-yl]ethyl]benzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9434 | 94.34% |
| Caco-2 | - | 0.6132 | 61.32% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8196 | 81.96% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6069 | 60.69% |
| BSEP inhibitior | + | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | + | 0.7086 | 70.86% |
| P-glycoprotein substrate | + | 0.6198 | 61.98% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.6675 | 66.75% |
| CYP3A4 inhibition | - | 0.5944 | 59.44% |
| CYP2C9 inhibition | - | 0.8290 | 82.90% |
| CYP2C19 inhibition | - | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | + | 0.5732 | 57.32% |
| CYP2C8 inhibition | + | 0.7579 | 75.79% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7080 | 70.80% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | - | 0.7323 | 73.23% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8295 | 82.95% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8333 | 83.33% |
| Acute Oral Toxicity (c) | III | 0.5725 | 57.25% |
| Estrogen receptor binding | + | 0.9465 | 94.65% |
| Androgen receptor binding | + | 0.7518 | 75.18% |
| Thyroid receptor binding | + | 0.7816 | 78.16% |
| Glucocorticoid receptor binding | + | 0.7758 | 77.58% |
| Aromatase binding | + | 0.7630 | 76.30% |
| PPAR gamma | + | 0.8511 | 85.11% |
| Honey bee toxicity | - | 0.8368 | 83.68% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.44% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.04% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.86% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.75% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.50% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.40% | 92.62% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.93% | 96.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.51% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.05% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.45% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102513561 |
| LOTUS | LTS0099149 |
| wikiData | Q105174869 |