(1R,12S)-4,5,8,12-tetramethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene
| Internal ID | a3d68219-a5ed-4968-9506-3c8a83e61d1d |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | (1R,12S)-4,5,8,12-tetramethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene |
| SMILES (Canonical) | COC1CC2C3(CCN2C(C4=CC(=C(C=C43)OC)OC)OC)C=C1 |
| SMILES (Isomeric) | CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)OC)C=C1 |
| InChI | InChI=1S/C19H25NO4/c1-21-12-5-6-19-7-8-20(17(19)9-12)18(24-4)13-10-15(22-2)16(23-3)11-14(13)19/h5-6,10-12,17-18H,7-9H2,1-4H3/t12-,17?,18?,19+/m1/s1 |
| InChI Key | BFKPTPKHPWTRAO-ZUBVFAKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO4 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,12S)-4,5,8,12-tetramethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/1r12s-45812-tetramethoxy-9-azatetracyclo7520110027hexadeca-24613-tetraene.jpg "2D Structure of (1R,12S)-4,5,8,12-tetramethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.9215 | 92.15% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6230 | 62.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5572 | 55.72% |
| BSEP inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein inhibitior | - | 0.6287 | 62.87% |
| P-glycoprotein substrate | + | 0.5522 | 55.22% |
| CYP3A4 substrate | + | 0.6112 | 61.12% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | + | 0.3882 | 38.82% |
| CYP3A4 inhibition | - | 0.8004 | 80.04% |
| CYP2C9 inhibition | - | 0.7630 | 76.30% |
| CYP2C19 inhibition | - | 0.7350 | 73.50% |
| CYP2D6 inhibition | - | 0.6341 | 63.41% |
| CYP1A2 inhibition | - | 0.7934 | 79.34% |
| CYP2C8 inhibition | - | 0.6667 | 66.67% |
| CYP inhibitory promiscuity | - | 0.7504 | 75.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8375 | 83.75% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5169 | 51.69% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5947 | 59.47% |
| Acute Oral Toxicity (c) | III | 0.5703 | 57.03% |
| Estrogen receptor binding | + | 0.6366 | 63.66% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | + | 0.7443 | 74.43% |
| Glucocorticoid receptor binding | + | 0.6108 | 61.08% |
| Aromatase binding | - | 0.5705 | 57.05% |
| PPAR gamma | - | 0.6539 | 65.39% |
| Honey bee toxicity | - | 0.7689 | 76.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8467 | 84.67% |
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 | 98.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.99% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.77% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.21% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.13% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.80% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.49% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.46% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.86% | 92.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.33% | 89.63% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.10% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162984881 |
| LOTUS | LTS0115729 |
| wikiData | Q105100620 |