(13aS,14S)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-4,14-diol
| Internal ID | d9d29d9f-cf37-4246-8d2a-64895166a851 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | (13aS,14S)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-4,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO5/c1-24-8-5-9-25(24)12-16-14-10-18(29-3)19(30-4)11-15(14)20-13(21(16)23(24)27)6-7-17(28-2)22(20)26/h6-7,10-11,23,26-27H,5,8-9,12H2,1-4H3/t23-,24-/m0/s1 |
| InChI Key | GLTPZLWULMGGJK-ZEQRLZLVSA-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) | 71.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (13aS,14S)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-4,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/263fa740-8530-11ee-a28d-095e6b347d13.jpg "2D Structure of (13aS,14S)-3,6,7-trimethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine-4,14-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8888 | 88.88% |
| Caco-2 | + | 0.8017 | 80.17% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5503 | 55.03% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8741 | 87.41% |
| P-glycoprotein inhibitior | - | 0.4563 | 45.63% |
| P-glycoprotein substrate | + | 0.6741 | 67.41% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.7827 | 78.27% |
| CYP3A4 inhibition | - | 0.6884 | 68.84% |
| CYP2C9 inhibition | - | 0.8634 | 86.34% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | + | 0.5889 | 58.89% |
| CYP1A2 inhibition | - | 0.7686 | 76.86% |
| CYP2C8 inhibition | + | 0.5343 | 53.43% |
| CYP inhibitory promiscuity | - | 0.8342 | 83.42% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6492 | 64.92% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9487 | 94.87% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6877 | 68.77% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8699 | 86.99% |
| Acute Oral Toxicity (c) | II | 0.5579 | 55.79% |
| Estrogen receptor binding | + | 0.7432 | 74.32% |
| Androgen receptor binding | + | 0.6270 | 62.70% |
| Thyroid receptor binding | + | 0.7367 | 73.67% |
| Glucocorticoid receptor binding | + | 0.8126 | 81.26% |
| Aromatase binding | + | 0.6886 | 68.86% |
| PPAR gamma | + | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.8528 | 85.28% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.8903 | 89.03% |
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 | 97.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.84% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 96.57% | 89.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.04% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.96% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.72% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.17% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.22% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.26% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.93% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.01% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.68% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.04% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
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 | 162945292 |
| LOTUS | LTS0059209 |
| wikiData | Q105011288 |