(13aS)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-4-ol
| Internal ID | 13995690-6c6f-40fd-8cda-e4ebe8802a4d |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | (13aS)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO4/c1-24-8-5-9-25(24)13-18-15-10-20(28-3)21(29-4)11-16(15)22-14(17(18)12-24)6-7-19(27-2)23(22)26/h6-7,10-11,26H,5,8-9,12-13H2,1-4H3/t24-/m0/s1 |
| InChI Key | RQYAMGQPSTUKBA-DEOSSOPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27NO4 |
| Molecular Weight | 393.50 g/mol |
| Exact Mass | 393.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (13aS)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/13as-367-trimethoxy-13a-methyl-11121314-tetrahydro-9h-phenanthro910-findolizin-4-ol.jpg "2D Structure of (13aS)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9566 | 95.66% |
| Caco-2 | + | 0.7800 | 78.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4774 | 47.74% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8242 | 82.42% |
| P-glycoprotein inhibitior | + | 0.5854 | 58.54% |
| P-glycoprotein substrate | + | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6172 | 61.72% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.8078 | 80.78% |
| CYP3A4 inhibition | - | 0.5842 | 58.42% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8221 | 82.21% |
| CYP2D6 inhibition | + | 0.7012 | 70.12% |
| CYP1A2 inhibition | - | 0.8305 | 83.05% |
| CYP2C8 inhibition | + | 0.5494 | 54.94% |
| CYP inhibitory promiscuity | - | 0.8810 | 88.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6967 | 69.67% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8395 | 83.95% |
| Acute Oral Toxicity (c) | II | 0.5189 | 51.89% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.6820 | 68.20% |
| Thyroid receptor binding | + | 0.7655 | 76.55% |
| Glucocorticoid receptor binding | + | 0.7569 | 75.69% |
| Aromatase binding | + | 0.7671 | 76.71% |
| PPAR gamma | + | 0.6599 | 65.99% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5551 | 55.51% |
| Fish aquatic toxicity | + | 0.8875 | 88.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.29% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.80% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.65% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.61% | 89.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.76% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.93% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.27% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.44% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.32% | 91.49% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.74% | 90.20% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.24% | 98.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.60% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13942812 |
| LOTUS | LTS0012042 |
| wikiData | Q105243825 |