5-[(8As)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol
| Internal ID | b132fbaa-bd4c-4cdb-b406-b6e3bab816ce |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[(8aS)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=CN3CCCC3C=C2C4=CC(=C(C(=C4)OC)OC)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=CN3CCC[C@H]3C=C2C4=CC(=C(C(=C4)OC)OC)O)OC |
| InChI | InChI=1S/C24H27NO5/c1-27-21-8-7-15(11-22(21)28-2)19-14-25-9-5-6-17(25)13-18(19)16-10-20(26)24(30-4)23(12-16)29-3/h7-8,10-14,17,26H,5-6,9H2,1-4H3/t17-/m0/s1 |
| InChI Key | ZFICSRNQVIMLDY-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO5 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| Tyloindicine I |
| 5-[(8as)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol |
| NSC650396 |
| CHEMBL1970704 |
| SCHEMBL31237478 |
| DTXSID90327374 |
| NSC-650396 |
| NCI60_017552 |
| Phenol,4-dimethoxyphenyl)-1,2,3,8a-tetrahydro- 7-indolizinyl]-2,3-dimethoxy- |
![2D Structure of 5-[(8As)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/5-8as-6-34-dimethoxyphenyl-1238a-tetrahydroindolizin-7-yl-23-dimethoxyphenol.jpg "2D Structure of 5-[(8As)-6-(3,4-dimethoxyphenyl)-1,2,3,8a-tetrahydroindolizin-7-yl]-2,3-dimethoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.7455 | 74.55% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7791 | 77.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5389 | 53.89% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | + | 0.8567 | 85.67% |
| P-glycoprotein substrate | - | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | + | 0.6198 | 61.98% |
| CYP2D6 substrate | + | 0.6908 | 69.08% |
| CYP3A4 inhibition | - | 0.6444 | 64.44% |
| CYP2C9 inhibition | - | 0.6511 | 65.11% |
| CYP2C19 inhibition | - | 0.6695 | 66.95% |
| CYP2D6 inhibition | + | 0.6590 | 65.90% |
| CYP1A2 inhibition | + | 0.7018 | 70.18% |
| CYP2C8 inhibition | + | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | + | 0.7617 | 76.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5515 | 55.15% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | - | 0.7800 | 78.00% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7866 | 78.66% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6336 | 63.36% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9295 | 92.95% |
| Acute Oral Toxicity (c) | III | 0.4849 | 48.49% |
| Estrogen receptor binding | + | 0.8622 | 86.22% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.7050 | 70.50% |
| Glucocorticoid receptor binding | + | 0.7739 | 77.39% |
| Aromatase binding | + | 0.6455 | 64.55% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.9308 | 93.08% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6651 | 66.51% |
| Fish aquatic toxicity | + | 0.8910 | 89.10% |
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 | 97.91% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.38% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.14% | 93.99% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.23% | 95.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 90.78% | 88.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.82% | 99.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.73% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.87% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.12% | 95.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.18% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 83.77% | 89.32% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.09% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.92% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.72% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.25% | 94.45% |
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 | 373661 |
| LOTUS | LTS0142888 |
| wikiData | Q82089111 |