14,16-Dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
| Internal ID | 67386236-bf0b-4e36-ac55-7eb963278cb1 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | 14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene |
| SMILES (Canonical) | CC1CC2CC3=C(C=CC=N3)C4(C1)C2CCCN4C |
| SMILES (Isomeric) | CC1CC2CC3=C(C=CC=N3)C4(C1)C2CCCN4C |
| InChI | InChI=1S/C17H24N2/c1-12-9-13-10-16-15(5-3-7-18-16)17(11-12)14(13)6-4-8-19(17)2/h3,5,7,12-14H,4,6,8-11H2,1-2H3 |
| InChI Key | ACTWVCSRWJSTOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24N2 |
| Molecular Weight | 256.40 g/mol |
| Exact Mass | 256.193948774 g/mol |
| Topological Polar Surface Area (TPSA) | 16.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14,16-Dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1416-dimethyl-614-diazatetracyclo7530110027heptadeca-2735-triene.jpg "2D Structure of 14,16-Dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | + | 0.9346 | 93.46% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4102 | 41.02% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5898 | 58.98% |
| P-glycoprotein inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein substrate | + | 0.6166 | 61.66% |
| CYP3A4 substrate | + | 0.6075 | 60.75% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | + | 0.5993 | 59.93% |
| CYP3A4 inhibition | + | 0.5442 | 54.42% |
| CYP2C9 inhibition | - | 0.9086 | 90.86% |
| CYP2C19 inhibition | - | 0.8991 | 89.91% |
| CYP2D6 inhibition | - | 0.6079 | 60.79% |
| CYP1A2 inhibition | - | 0.8642 | 86.42% |
| CYP2C8 inhibition | - | 0.8069 | 80.69% |
| CYP inhibitory promiscuity | - | 0.7888 | 78.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7531 | 75.31% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9936 | 99.36% |
| Skin irritation | - | 0.5451 | 54.51% |
| Skin corrosion | - | 0.7623 | 76.23% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8710 | 87.10% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8400 | 84.00% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7471 | 74.71% |
| Acute Oral Toxicity (c) | III | 0.6419 | 64.19% |
| Estrogen receptor binding | - | 0.8206 | 82.06% |
| Androgen receptor binding | - | 0.5156 | 51.56% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7040 | 70.40% |
| Aromatase binding | - | 0.6335 | 63.35% |
| PPAR gamma | - | 0.6668 | 66.68% |
| Honey bee toxicity | - | 0.8962 | 89.62% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7961 | 79.61% |
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 | 97.89% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.91% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 87.95% | 97.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.52% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.94% | 85.14% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 85.63% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.48% | 90.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.23% | 90.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.91% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.45% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.15% | 96.39% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.84% | 100.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.58% | 91.43% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 80.90% | 97.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.64% | 92.94% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.30% | 99.18% |
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 | 5319710 |
| LOTUS | LTS0159041 |
| wikiData | Q104909309 |