(13aS)-3,7-dimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[10,9-f]indolizine-4,6-diol
| Internal ID | 4299c6e4-fa65-4c7b-b0ce-857cabd61414 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | (13aS)-3,7-dimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[10,9-f]indolizine-4,6-diol |
| SMILES (Canonical) | CC12CCCN1CC3=C(C2)C4=C(C5=CC(=C(C=C35)OC)O)C(=C(C=C4)OC)O |
| SMILES (Isomeric) | C[C@@]12CCCN1CC3=C(C2)C4=C(C5=CC(=C(C=C35)OC)O)C(=C(C=C4)OC)O |
| InChI | InChI=1S/C23H25NO4/c1-23-7-4-8-24(23)12-17-14-10-20(28-3)18(25)9-15(14)21-13(16(17)11-23)5-6-19(27-2)22(21)26/h5-6,9-10,25-26H,4,7-8,11-12H2,1-3H3/t23-/m0/s1 |
| InChI Key | ICWMUURIBXVTDU-QHCPKHFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25NO4 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (13aS)-3,7-dimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[10,9-f]indolizine-4,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/13as-37-dimethoxy-13a-methyl-11121314-tetrahydro-9h-phenanthro109-findolizine-46-diol.jpg "2D Structure of (13aS)-3,7-dimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[10,9-f]indolizine-4,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9364 | 93.64% |
| Caco-2 | + | 0.7722 | 77.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5318 | 53.18% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7241 | 72.41% |
| P-glycoprotein inhibitior | + | 0.5819 | 58.19% |
| P-glycoprotein substrate | + | 0.5190 | 51.90% |
| CYP3A4 substrate | + | 0.6248 | 62.48% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.8078 | 80.78% |
| CYP3A4 inhibition | - | 0.6774 | 67.74% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | - | 0.7684 | 76.84% |
| CYP2D6 inhibition | + | 0.6625 | 66.25% |
| CYP1A2 inhibition | - | 0.7608 | 76.08% |
| CYP2C8 inhibition | + | 0.5808 | 58.08% |
| CYP inhibitory promiscuity | - | 0.8383 | 83.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8599 | 85.99% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6525 | 65.25% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8480 | 84.80% |
| Acute Oral Toxicity (c) | II | 0.5265 | 52.65% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | + | 0.6836 | 68.36% |
| Thyroid receptor binding | + | 0.7308 | 73.08% |
| Glucocorticoid receptor binding | + | 0.7923 | 79.23% |
| Aromatase binding | + | 0.7636 | 76.36% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.8804 | 88.04% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.8938 | 89.38% |
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 | 98.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.05% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.94% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.09% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.87% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.23% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.66% | 91.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.22% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.62% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.41% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.82% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.69% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.68% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.63% | 82.38% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.57% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163039280 |
| LOTUS | LTS0025424 |
| wikiData | Q105111201 |