(1S,14S,16S,18R)-15-thia-4,9,13-triazaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2,7(22),8,10,12-pentaene-11,16,18-triol
| Internal ID | df6174b8-5dfb-48b5-8bec-f479c78651aa |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (1S,14S,16S,18R)-15-thia-4,9,13-triazaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2,7(22),8,10,12-pentaene-11,16,18-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17N3O3S/c22-9-4-18(24)17-3-8(9)21-2-1-7-6-19-13-11(7)15(21)12(17)14(16(13)23)20-10(5-17)25-18/h6,8-10,22-24H,1-5H2/t8?,9-,10+,17+,18+/m1/s1 |
| InChI Key | AREXXDPEAQTIQE-YQMGEIOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17N3O3S |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.09906259 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,14S,16S,18R)-15-thia-4,9,13-triazaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2,7(22),8,10,12-pentaene-11,16,18-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cb4feb00-8675-11ee-8282-73cb8d4c71b3.jpg "2D Structure of (1S,14S,16S,18R)-15-thia-4,9,13-triazaheptacyclo[12.6.1.13,7.01,16.02,12.04,19.010,22]docosa-2,7(22),8,10,12-pentaene-11,16,18-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9582 | 95.82% |
| Caco-2 | - | 0.7563 | 75.63% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6968 | 69.68% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5817 | 58.17% |
| BSEP inhibitior | - | 0.7224 | 72.24% |
| P-glycoprotein inhibitior | - | 0.9070 | 90.70% |
| P-glycoprotein substrate | + | 0.6089 | 60.89% |
| CYP3A4 substrate | + | 0.6208 | 62.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7263 | 72.63% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.7034 | 70.34% |
| CYP2C19 inhibition | - | 0.6328 | 63.28% |
| CYP2D6 inhibition | - | 0.7850 | 78.50% |
| CYP1A2 inhibition | - | 0.5722 | 57.22% |
| CYP2C8 inhibition | - | 0.5814 | 58.14% |
| CYP inhibitory promiscuity | - | 0.5053 | 50.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9358 | 93.58% |
| Skin irritation | - | 0.7593 | 75.93% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6520 | 65.20% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6205 | 62.05% |
| skin sensitisation | - | 0.7931 | 79.31% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8111 | 81.11% |
| Acute Oral Toxicity (c) | III | 0.5546 | 55.46% |
| Estrogen receptor binding | + | 0.6497 | 64.97% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | + | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | + | 0.7952 | 79.52% |
| Aromatase binding | + | 0.6378 | 63.78% |
| PPAR gamma | + | 0.7293 | 72.93% |
| Honey bee toxicity | - | 0.8082 | 80.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8886 | 88.86% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.71% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.68% | 92.94% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.74% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.47% | 86.33% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.79% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136669057 |
| LOTUS | LTS0158317 |
| wikiData | Q104917268 |