(13aS)-3,4,6,7-tetramethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine
| Internal ID | 880750ee-2013-410a-a945-2aa0afa8ef44 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | (13aS)-3,4,6,7-tetramethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine |
| SMILES (Canonical) | CC12CCCN1CC3=C(C2)C4=C(C5=CC(=C(C=C35)OC)OC)C(=C(C=C4)OC)OC |
| SMILES (Isomeric) | C[C@@]12CCCN1CC3=C(C2)C4=C(C5=CC(=C(C=C35)OC)OC)C(=C(C=C4)OC)OC |
| InChI | InChI=1S/C25H29NO4/c1-25-9-6-10-26(25)14-19-16-11-21(28-3)22(29-4)12-17(16)23-15(18(19)13-25)7-8-20(27-2)24(23)30-5/h7-8,11-12H,6,9-10,13-14H2,1-5H3/t25-/m0/s1 |
| InChI Key | GPULNVYNTZGQGU-VWLOTQADSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H29NO4 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (13aS)-3,4,6,7-tetramethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine](https://plantaedb.com/storage/docs/compounds/2023/11/13as-3467-tetramethoxy-13a-methyl-11121314-tetrahydro-9h-phenanthro910-findolizine.jpg "2D Structure of (13aS)-3,4,6,7-tetramethoxy-13a-methyl-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.8343 | 83.43% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4681 | 46.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8661 | 86.61% |
| P-glycoprotein inhibitior | + | 0.7546 | 75.46% |
| P-glycoprotein substrate | + | 0.5108 | 51.08% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.8381 | 83.81% |
| CYP3A4 inhibition | - | 0.5897 | 58.97% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8471 | 84.71% |
| CYP2D6 inhibition | + | 0.6841 | 68.41% |
| CYP1A2 inhibition | - | 0.8744 | 87.44% |
| CYP2C8 inhibition | + | 0.4718 | 47.18% |
| CYP inhibitory promiscuity | - | 0.8290 | 82.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6339 | 63.39% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8797 | 87.97% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5334 | 53.34% |
| skin sensitisation | - | 0.8880 | 88.80% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8003 | 80.03% |
| Acute Oral Toxicity (c) | II | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.6837 | 68.37% |
| Thyroid receptor binding | + | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | + | 0.7257 | 72.57% |
| Aromatase binding | + | 0.6823 | 68.23% |
| PPAR gamma | + | 0.6021 | 60.21% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9168 | 91.68% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.08% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.03% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.47% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.72% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.48% | 83.82% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 90.39% | 95.12% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.46% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.29% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.18% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.23% | 95.53% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.27% | 90.20% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.04% | 92.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.04% | 92.98% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.80% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.01% | 89.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.71% | 92.86% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.70% | 98.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.37% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894232 |
| LOTUS | LTS0158403 |
| wikiData | Q105015195 |