5,15,18-Trihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12-trione
| Internal ID | 7e8fd970-4c01-4661-be9a-db89b2868e9f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 5,15,18-trihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12-trione |
| SMILES (Canonical) | CSC12CC3C(CCC(C3N1C(=O)C4(CC5C(N4C2=O)C(CCC5=O)O)SC)O)O |
| SMILES (Isomeric) | CSC12CC3C(CCC(C3N1C(=O)C4(CC5C(N4C2=O)C(CCC5=O)O)SC)O)O |
| InChI | InChI=1S/C20H28N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h9-11,13-16,23,25-26H,3-8H2,1-2H3 |
| InChI Key | ICHLCEDVEBEDDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28N2O6S2 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.13887896 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5,15,18-Trihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/fc9615b0-85f7-11ee-afe8-e3bcf9c78281.jpg "2D Structure of 5,15,18-Trihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6992 | 69.92% |
| Caco-2 | - | 0.7057 | 70.57% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7320 | 73.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8143 | 81.43% |
| BSEP inhibitior | - | 0.6968 | 69.68% |
| P-glycoprotein inhibitior | - | 0.6571 | 65.71% |
| P-glycoprotein substrate | - | 0.7601 | 76.01% |
| CYP3A4 substrate | + | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8090 | 80.90% |
| CYP3A4 inhibition | - | 0.8338 | 83.38% |
| CYP2C9 inhibition | - | 0.8457 | 84.57% |
| CYP2C19 inhibition | - | 0.7960 | 79.60% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | - | 0.8826 | 88.26% |
| CYP2C8 inhibition | - | 0.8084 | 80.84% |
| CYP inhibitory promiscuity | - | 0.8953 | 89.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6082 | 60.82% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.7398 | 73.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5979 | 59.79% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8632 | 86.32% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4510 | 45.10% |
| Acute Oral Toxicity (c) | III | 0.5933 | 59.33% |
| Estrogen receptor binding | + | 0.6404 | 64.04% |
| Androgen receptor binding | + | 0.7163 | 71.63% |
| Thyroid receptor binding | - | 0.5780 | 57.80% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | - | 0.4905 | 49.05% |
| PPAR gamma | - | 0.5541 | 55.41% |
| Honey bee toxicity | - | 0.7077 | 70.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4193 | 41.93% |
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 | 98.13% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.34% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.70% | 93.40% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.35% | 94.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.53% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
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 | 56681230 |
| LOTUS | LTS0190375 |
| wikiData | Q104168626 |