5-[6-(3,4-dimethoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-7-yl]-2-methoxyphenol
| Internal ID | 06864b64-2239-4d84-a6dc-1b3aa52fa420 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[6-(3,4-dimethoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-7-yl]-2-methoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29NO4/c1-24-10-5-11-25(24)15-19(17-7-9-22(28-3)23(13-17)29-4)18(14-24)16-6-8-21(27-2)20(26)12-16/h6-9,12-13,26H,5,10-11,14-15H2,1-4H3 |
| InChI Key | DZKVCQPRVZFUDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29NO4 |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-[6-(3,4-dimethoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-7-yl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/5-6-34-dimethoxyphenyl-8a-methyl-2358-tetrahydro-1h-indolizin-7-yl-2-methoxyphenol.jpg "2D Structure of 5-[6-(3,4-dimethoxyphenyl)-8a-methyl-2,3,5,8-tetrahydro-1H-indolizin-7-yl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.6943 | 69.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6245 | 62.45% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8949 | 89.49% |
| P-glycoprotein inhibitior | + | 0.8824 | 88.24% |
| P-glycoprotein substrate | - | 0.5597 | 55.97% |
| CYP3A4 substrate | + | 0.5704 | 57.04% |
| CYP2C9 substrate | + | 0.6302 | 63.02% |
| CYP2D6 substrate | + | 0.7142 | 71.42% |
| CYP3A4 inhibition | + | 0.5466 | 54.66% |
| CYP2C9 inhibition | - | 0.7902 | 79.02% |
| CYP2C19 inhibition | - | 0.8033 | 80.33% |
| CYP2D6 inhibition | + | 0.5375 | 53.75% |
| CYP1A2 inhibition | - | 0.7368 | 73.68% |
| CYP2C8 inhibition | + | 0.5346 | 53.46% |
| CYP inhibitory promiscuity | - | 0.7004 | 70.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6226 | 62.26% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7893 | 78.93% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5636 | 56.36% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7373 | 73.73% |
| Acute Oral Toxicity (c) | III | 0.4546 | 45.46% |
| Estrogen receptor binding | + | 0.8365 | 83.65% |
| Androgen receptor binding | + | 0.7513 | 75.13% |
| Thyroid receptor binding | + | 0.7427 | 74.27% |
| Glucocorticoid receptor binding | + | 0.6307 | 63.07% |
| Aromatase binding | + | 0.6410 | 64.10% |
| PPAR gamma | + | 0.6245 | 62.45% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 98.05% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.83% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 91.36% | 95.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.57% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.44% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.05% | 94.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.22% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.62% | 91.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.88% | 91.79% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.72% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.38% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.26% | 95.56% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 83.16% | 88.48% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.10% | 93.40% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.93% | 92.86% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.60% | 91.03% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.21% | 95.53% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.02% | 95.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.90% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13942815 |
| LOTUS | LTS0183867 |
| wikiData | Q104991859 |