20-oxa-15-thia-4,9,13-triazaheptacyclo[12.7.1.13,7.01,16.02,12.019,21.010,23]tricosa-2(12),3,7,10(23),16-pentaene-11,18-dione
| Internal ID | 80d8eb8e-84e5-457f-8a6e-2fc9d96d303b |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | 20-oxa-15-thia-4,9,13-triazaheptacyclo[12.7.1.13,7.01,16.02,12.019,21.010,23]tricosa-2(12),3,7,10(23),16-pentaene-11,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H13N3O3S/c22-7-3-8-18(17-16(7)24-17)4-9(25-8)21-14-11(18)12-10-6(1-2-19-12)5-20-13(10)15(14)23/h3,5,9,16-17,20-21H,1-2,4H2 |
| InChI Key | UERBAKBEVFJVRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H13N3O3S |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.06776246 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 20-oxa-15-thia-4,9,13-triazaheptacyclo[12.7.1.13,7.01,16.02,12.019,21.010,23]tricosa-2(12),3,7,10(23),16-pentaene-11,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0326f700-84cd-11ee-ba51-db42e2a9d66f.jpg "2D Structure of 20-oxa-15-thia-4,9,13-triazaheptacyclo[12.7.1.13,7.01,16.02,12.019,21.010,23]tricosa-2(12),3,7,10(23),16-pentaene-11,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9603 | 96.03% |
| Caco-2 | - | 0.7228 | 72.28% |
| Blood Brain Barrier | + | 0.5871 | 58.71% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4923 | 49.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5237 | 52.37% |
| P-glycoprotein inhibitior | - | 0.7484 | 74.84% |
| P-glycoprotein substrate | + | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.5260 | 52.60% |
| CYP2C9 inhibition | - | 0.5590 | 55.90% |
| CYP2C19 inhibition | - | 0.5463 | 54.63% |
| CYP2D6 inhibition | - | 0.8042 | 80.42% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5875 | 58.75% |
| CYP inhibitory promiscuity | + | 0.8029 | 80.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9671 | 96.71% |
| Skin irritation | - | 0.7558 | 75.58% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6017 | 60.17% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5490 | 54.90% |
| Acute Oral Toxicity (c) | III | 0.5420 | 54.20% |
| Estrogen receptor binding | + | 0.7381 | 73.81% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | - | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.6246 | 62.46% |
| Aromatase binding | + | 0.7708 | 77.08% |
| PPAR gamma | + | 0.7609 | 76.09% |
| Honey bee toxicity | - | 0.7446 | 74.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6743 | 67.43% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.81% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.93% | 93.40% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.67% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.90% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 91.21% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.14% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.90% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.77% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.19% | 96.77% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.16% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.79% | 94.45% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.69% | 80.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 82.60% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.80% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.74% | 97.25% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.89% | 95.71% |
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 | 20055928 |
| LOTUS | LTS0103687 |
| wikiData | Q105271082 |