3,4,6,11-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol
| Internal ID | 99099a90-80ac-4fac-ae6c-db76b108a6ac |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | 3,4,6,11-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO5/c1-27-18-8-6-15-17-12-25-13(5-10-20(25)29-3)11-16(17)14-7-9-19(28-2)24(30-4)22(14)21(15)23(18)26/h6-9,13,20,26H,5,10-12H2,1-4H3 |
| InChI Key | IWZVSWZVXKAZJF-UHFFFAOYSA-N |
| Popularity | 2 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 | 4.40 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,4,6,11-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/34611-tetramethoxy-911121313a14-hexahydrophenanthro109-findolizin-5-ol.jpg "2D Structure of 3,4,6,11-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | + | 0.8189 | 81.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5136 | 51.36% |
| BSEP inhibitior | + | 0.9249 | 92.49% |
| P-glycoprotein inhibitior | + | 0.6156 | 61.56% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.5197 | 51.97% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.8496 | 84.96% |
| CYP2C19 inhibition | - | 0.7350 | 73.50% |
| CYP2D6 inhibition | - | 0.5798 | 57.98% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5479 | 54.79% |
| CYP inhibitory promiscuity | - | 0.7743 | 77.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6672 | 66.72% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.7941 | 79.41% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8308 | 83.08% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9042 | 90.42% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5868 | 58.68% |
| Acute Oral Toxicity (c) | III | 0.5843 | 58.43% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.6061 | 60.61% |
| Thyroid receptor binding | + | 0.6499 | 64.99% |
| Glucocorticoid receptor binding | + | 0.8235 | 82.35% |
| Aromatase binding | + | 0.5954 | 59.54% |
| PPAR gamma | + | 0.5643 | 56.43% |
| Honey bee toxicity | - | 0.9196 | 91.96% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6151 | 61.51% |
| Fish aquatic toxicity | + | 0.7252 | 72.52% |
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 | 96.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.42% | 95.89% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 93.93% | 88.48% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.85% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.27% | 91.49% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.11% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.15% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.80% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.20% | 94.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.77% | 95.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
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 | 101833782 |
| LOTUS | LTS0045689 |
| wikiData | Q105121989 |