2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine oxide
| Internal ID | c1f4dccf-eaac-4efc-bc91-dbb546fe1e62 |
| Taxonomy | Alkaloids and derivatives > 6,6a-secoaporphines |
| IUPAC Name | 2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine oxide |
| SMILES (Canonical) | C[N+](C)(CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC)[O-] |
| SMILES (Isomeric) | C[N+](C)(CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC)[O-] |
| InChI | InChI=1S/C20H23NO3/c1-21(2,22)12-11-15-13-18(23-3)20(24-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 |
| InChI Key | HIGPYKBZLWYMDX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H23NO3 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 36.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6727 | 67.27% |
| Caco-2 | + | 0.9474 | 94.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5306 | 53.06% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8135 | 81.35% |
| P-glycoprotein inhibitior | - | 0.4432 | 44.32% |
| P-glycoprotein substrate | - | 0.6334 | 63.34% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6785 | 67.85% |
| CYP3A4 inhibition | + | 0.5591 | 55.91% |
| CYP2C9 inhibition | - | 0.7861 | 78.61% |
| CYP2C19 inhibition | - | 0.7374 | 73.74% |
| CYP2D6 inhibition | - | 0.7990 | 79.90% |
| CYP1A2 inhibition | - | 0.5485 | 54.85% |
| CYP2C8 inhibition | + | 0.7635 | 76.35% |
| CYP inhibitory promiscuity | - | 0.9069 | 90.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7015 | 70.15% |
| Carcinogenicity (trinary) | Non-required | 0.5885 | 58.85% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.7505 | 75.05% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | + | 0.7863 | 78.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8673 | 86.73% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8464 | 84.64% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8789 | 87.89% |
| Acute Oral Toxicity (c) | III | 0.5891 | 58.91% |
| Estrogen receptor binding | + | 0.7393 | 73.93% |
| Androgen receptor binding | + | 0.7933 | 79.33% |
| Thyroid receptor binding | + | 0.7542 | 75.42% |
| Glucocorticoid receptor binding | + | 0.8072 | 80.72% |
| Aromatase binding | + | 0.6380 | 63.80% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.8384 | 83.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9103 | 91.03% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.81% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.47% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.75% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.86% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.14% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.83% | 92.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.80% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.87% | 96.00% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.77% | 89.49% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.50% | 94.03% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.37% | 94.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.28% | 95.83% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.16% | 96.67% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.10% | 92.98% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10404054 |
| LOTUS | LTS0188418 |
| wikiData | Q104397937 |