(1S,10R,16R)-16-methyl-4-[(1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
| Internal ID | 206626dc-7ffc-4eea-bd1a-6e3ab770e5dd |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (1S,10R,16R)-16-methyl-4-[(1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42N4/c1-19-12-22-15-30-26(31(16-19)24(22)5-3-9-34-31)7-8-28(36-30)23-13-27-29(33-18-23)14-21-11-20(2)17-32(27)25(21)6-4-10-35-32/h7-8,13,18-22,24-25,34-35H,3-6,9-12,14-17H2,1-2H3/t19-,20+,21?,22+,24-,25+,31+,32-/m0/s1 |
| InChI Key | CBERWKKQXZDPGS-VZCFZVEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42N4 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.34094736 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,10R,16R)-16-methyl-4-[(1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene](https://plantaedb.com/storage/docs/compounds/2023/11/2b42d4d0-8575-11ee-a945-9782bef657f9.jpg "2D Structure of (1S,10R,16R)-16-methyl-4-[(1R,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.7141 | 71.41% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4327 | 43.27% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9796 | 97.96% |
| P-glycoprotein inhibitior | + | 0.8151 | 81.51% |
| P-glycoprotein substrate | + | 0.6408 | 64.08% |
| CYP3A4 substrate | + | 0.6222 | 62.22% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.5413 | 54.13% |
| CYP3A4 inhibition | - | 0.6462 | 64.62% |
| CYP2C9 inhibition | - | 0.8990 | 89.90% |
| CYP2C19 inhibition | - | 0.8092 | 80.92% |
| CYP2D6 inhibition | - | 0.5604 | 56.04% |
| CYP1A2 inhibition | - | 0.5630 | 56.30% |
| CYP2C8 inhibition | + | 0.7172 | 71.72% |
| CYP inhibitory promiscuity | - | 0.8779 | 87.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7455 | 74.55% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.6897 | 68.97% |
| Skin corrosion | - | 0.8797 | 87.97% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7321 | 73.21% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7299 | 72.99% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5975 | 59.75% |
| Acute Oral Toxicity (c) | III | 0.5040 | 50.40% |
| Estrogen receptor binding | + | 0.7117 | 71.17% |
| Androgen receptor binding | + | 0.7444 | 74.44% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | + | 0.6918 | 69.18% |
| PPAR gamma | - | 0.5312 | 53.12% |
| Honey bee toxicity | - | 0.8106 | 81.06% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8331 | 83.31% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.93% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.71% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.44% | 97.53% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.71% | 96.39% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 91.15% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.09% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.96% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.71% | 85.30% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.39% | 86.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.24% | 99.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.08% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.24% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.82% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.19% | 95.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.64% | 96.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.23% | 88.42% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 82.97% | 98.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.72% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.59% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.59% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.08% | 95.93% |
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 | 102008674 |
| LOTUS | LTS0226587 |
| wikiData | Q104952295 |