3,4,6,7-Tetramethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine
| Internal ID | e705ecf3-f0fa-4efe-b93d-aec7725c0b31 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 3,4,6,7-tetramethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H25NO4/c1-26-20-8-7-15-16-10-14-6-5-9-25(14)13-19(16)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h6-8,11-12H,5,9-10,13H2,1-4H3 |
| InChI Key | SHYRZFFAMWYGTN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H25NO4 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,4,6,7-Tetramethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine](https://plantaedb.com/storage/docs/compounds/2023/11/3467-tetramethoxy-9111214-tetrahydrophenanthro910-findolizine.jpg "2D Structure of 3,4,6,7-Tetramethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.8827 | 88.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7828 | 78.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | + | 0.8325 | 83.25% |
| P-glycoprotein substrate | + | 0.6451 | 64.51% |
| CYP3A4 substrate | + | 0.5320 | 53.20% |
| CYP2C9 substrate | + | 0.7825 | 78.25% |
| CYP2D6 substrate | + | 0.8173 | 81.73% |
| CYP3A4 inhibition | - | 0.6036 | 60.36% |
| CYP2C9 inhibition | - | 0.8255 | 82.55% |
| CYP2C19 inhibition | - | 0.7087 | 70.87% |
| CYP2D6 inhibition | + | 0.7946 | 79.46% |
| CYP1A2 inhibition | + | 0.6197 | 61.97% |
| CYP2C8 inhibition | + | 0.5418 | 54.18% |
| CYP inhibitory promiscuity | + | 0.6823 | 68.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9051 | 90.51% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8560 | 85.60% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7957 | 79.57% |
| Acute Oral Toxicity (c) | II | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.8506 | 85.06% |
| Androgen receptor binding | + | 0.6763 | 67.63% |
| Thyroid receptor binding | + | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | + | 0.8337 | 83.37% |
| Aromatase binding | + | 0.5795 | 57.95% |
| PPAR gamma | + | 0.5613 | 56.13% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9067 | 90.67% |
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 | 94.69% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.69% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.89% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.44% | 90.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.30% | 92.98% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.83% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.91% | 98.95% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 89.03% | 92.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.76% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.75% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.82% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 84.59% | 95.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.00% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.76% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.36% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.30% | 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 | 162891268 |
| LOTUS | LTS0247354 |
| wikiData | Q104397697 |