6,7-bis(3,4-dimethoxyphenyl)-2,3,5,8-tetrahydro-1H-indolizin-8a-ol
| Internal ID | e7de85d4-1f65-49aa-8772-44cc8d1c340a |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 6,7-bis(3,4-dimethoxyphenyl)-2,3,5,8-tetrahydro-1H-indolizin-8a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29NO5/c1-27-20-8-6-16(12-22(20)29-3)18-14-24(26)10-5-11-25(24)15-19(18)17-7-9-21(28-2)23(13-17)30-4/h6-9,12-13,26H,5,10-11,14-15H2,1-4H3 |
| InChI Key | IENDXFUDXJNFEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29NO5 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.7115 | 71.15% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7833 | 78.33% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5599 | 55.99% |
| BSEP inhibitior | + | 0.8576 | 85.76% |
| P-glycoprotein inhibitior | + | 0.8894 | 88.94% |
| P-glycoprotein substrate | - | 0.5881 | 58.81% |
| CYP3A4 substrate | + | 0.5252 | 52.52% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | + | 0.4065 | 40.65% |
| CYP3A4 inhibition | - | 0.6455 | 64.55% |
| CYP2C9 inhibition | - | 0.7522 | 75.22% |
| CYP2C19 inhibition | - | 0.6699 | 66.99% |
| CYP2D6 inhibition | - | 0.6961 | 69.61% |
| CYP1A2 inhibition | - | 0.7664 | 76.64% |
| CYP2C8 inhibition | - | 0.6988 | 69.88% |
| CYP inhibitory promiscuity | - | 0.8110 | 81.10% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5989 | 59.89% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9211 | 92.11% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8344 | 83.44% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5334 | 53.34% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7204 | 72.04% |
| Acute Oral Toxicity (c) | II | 0.4390 | 43.90% |
| Estrogen receptor binding | + | 0.8701 | 87.01% |
| Androgen receptor binding | + | 0.7802 | 78.02% |
| Thyroid receptor binding | + | 0.7057 | 70.57% |
| Glucocorticoid receptor binding | + | 0.7245 | 72.45% |
| Aromatase binding | - | 0.5239 | 52.39% |
| PPAR gamma | + | 0.5210 | 52.10% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7853 | 78.53% |
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 | 97.51% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.57% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.79% | 86.33% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 92.08% | 95.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.90% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.77% | 90.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 85.95% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.90% | 97.28% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.22% | 91.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162880778 |
| LOTUS | LTS0008347 |
| wikiData | Q105111871 |