(1R,13R)-10,22-dimethyl-8,10,20,22-tetrazahexacyclo[11.11.0.01,21.02,7.09,13.014,19]tetracosa-2,4,6,8,14,16,18,20-octaene
| Internal ID | 62150e08-6933-436b-bc54-196644cd7661 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Aminoquinolines and derivatives |
| IUPAC Name | (1R,13R)-10,22-dimethyl-8,10,20,22-tetrazahexacyclo[11.11.0.01,21.02,7.09,13.014,19]tetracosa-2,4,6,8,14,16,18,20-octaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22N4/c1-25-13-11-21-15-7-3-6-10-18(15)24-20-22(21,12-14-26(20)2)16-8-4-5-9-17(16)23-19(21)25/h3-10H,11-14H2,1-2H3/t21-,22-/m0/s1 |
| InChI Key | SNXAFBQZJGRMKH-VXKWHMMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22N4 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.18444672 g/mol |
| Topological Polar Surface Area (TPSA) | 31.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL1995678 |
| (8-8a),3'a(R) |
| NSC-707150 |
| NCI60_038107 |
![2D Structure of (1R,13R)-10,22-dimethyl-8,10,20,22-tetrazahexacyclo[11.11.0.01,21.02,7.09,13.014,19]tetracosa-2,4,6,8,14,16,18,20-octaene](https://plantaedb.com/storage/docs/compounds/2023/11/5b768c60-85f4-11ee-a21c-7505b96ec417.jpg "2D Structure of (1R,13R)-10,22-dimethyl-8,10,20,22-tetrazahexacyclo[11.11.0.01,21.02,7.09,13.014,19]tetracosa-2,4,6,8,14,16,18,20-octaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | + | 0.5938 | 59.38% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.9604 | 96.04% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein inhibitior | + | 0.6142 | 61.42% |
| P-glycoprotein substrate | - | 0.8113 | 81.13% |
| CYP3A4 substrate | - | 0.5352 | 53.52% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.7289 | 72.89% |
| CYP3A4 inhibition | - | 0.9454 | 94.54% |
| CYP2C9 inhibition | - | 0.9151 | 91.51% |
| CYP2C19 inhibition | - | 0.8752 | 87.52% |
| CYP2D6 inhibition | - | 0.7010 | 70.10% |
| CYP1A2 inhibition | - | 0.7712 | 77.12% |
| CYP2C8 inhibition | - | 0.9643 | 96.43% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7081 | 70.81% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9780 | 97.80% |
| Skin irritation | - | 0.6930 | 69.30% |
| Skin corrosion | - | 0.8089 | 80.89% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7284 | 72.84% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | III | 0.6482 | 64.82% |
| Estrogen receptor binding | + | 0.7197 | 71.97% |
| Androgen receptor binding | + | 0.7238 | 72.38% |
| Thyroid receptor binding | + | 0.8008 | 80.08% |
| Glucocorticoid receptor binding | + | 0.5762 | 57.62% |
| Aromatase binding | + | 0.6501 | 65.01% |
| PPAR gamma | + | 0.7481 | 74.81% |
| Honey bee toxicity | - | 0.9505 | 95.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9186 | 91.86% |
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 | 94.77% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.95% | 90.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 90.59% | 96.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 87.05% | 92.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.63% | 93.65% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.21% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.56% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.88% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.23% | 90.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.02% | 93.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.06% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 398040 |
| LOTUS | LTS0201873 |
| wikiData | Q105256736 |