4-[(8aS)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol
| Internal ID | cef481e6-70d3-46f3-a626-acdfc1dc3d10 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 4-[(8aS)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=C(CN3CCCC3C2)C4=CC(=C(C=C4)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=C(CN3CCC[C@H]3C2)C4=CC(=C(C=C4)O)OC)OC |
| InChI | InChI=1S/C23H27NO4/c1-26-21-9-7-15(12-23(21)28-3)18-13-17-5-4-10-24(17)14-19(18)16-6-8-20(25)22(11-16)27-2/h6-9,11-12,17,25H,4-5,10,13-14H2,1-3H3/t17-/m0/s1 |
| InChI Key | TWXHDBRYAIWMMQ-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27NO4 |
| Molecular Weight | 381.50 g/mol |
| Exact Mass | 381.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[(8aS)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/4-8as-7-34-dimethoxyphenyl-123588a-hexahydroindolizin-6-yl-2-methoxyphenol.jpg "2D Structure of 4-[(8aS)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.7029 | 70.29% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8132 | 81.32% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9399 | 93.99% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8809 | 88.09% |
| P-glycoprotein inhibitior | + | 0.8162 | 81.62% |
| P-glycoprotein substrate | - | 0.5203 | 52.03% |
| CYP3A4 substrate | + | 0.5430 | 54.30% |
| CYP2C9 substrate | + | 0.6248 | 62.48% |
| CYP2D6 substrate | + | 0.7623 | 76.23% |
| CYP3A4 inhibition | - | 0.5109 | 51.09% |
| CYP2C9 inhibition | - | 0.7518 | 75.18% |
| CYP2C19 inhibition | - | 0.6565 | 65.65% |
| CYP2D6 inhibition | + | 0.7559 | 75.59% |
| CYP1A2 inhibition | + | 0.5531 | 55.31% |
| CYP2C8 inhibition | + | 0.5901 | 59.01% |
| CYP inhibitory promiscuity | + | 0.5979 | 59.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6128 | 61.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6538 | 65.38% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8627 | 86.27% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | II | 0.5604 | 56.04% |
| Estrogen receptor binding | + | 0.8411 | 84.11% |
| Androgen receptor binding | + | 0.7461 | 74.61% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.6987 | 69.87% |
| Aromatase binding | - | 0.6298 | 62.98% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6551 | 65.51% |
| Fish aquatic toxicity | + | 0.9016 | 90.16% |
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 |
|---|---|---|---|---|
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 98.32% | 88.48% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.26% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.41% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.04% | 95.12% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.10% | 99.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.67% | 91.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.65% | 89.62% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.50% | 95.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.90% | 99.15% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.73% | 97.53% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 84.53% | 89.32% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.94% | 98.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.90% | 90.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.63% | 91.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.61% | 91.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.55% | 93.99% |
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 | 162992045 |
| LOTUS | LTS0177050 |
| wikiData | Q105266187 |