[15-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] 3-hydroxyoctanoate
| Internal ID | 3675ec27-9a68-47f7-9f05-35dedee46690 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [15-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] 3-hydroxyoctanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36N2O7S2/c1-4-5-6-9-19(31)13-22(33)37-21-10-7-8-17-14-27(38-2)25(34)29-23-18(16-36-12-11-20(23)32)15-28(29,39-3)26(35)30(27)24(17)21/h7-8,10-12,16,19-21,23-24,31-32H,4-6,9,13-15H2,1-3H3 |
| InChI Key | TYHCHYOMCFNGNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36N2O7S2 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.19639384 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [15-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] 3-hydroxyoctanoate](https://plantaedb.com/storage/docs/compounds/2023/11/df61f730-8205-11ee-9fca-55680aae0885.jpg "2D Structure of [15-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-5-yl] 3-hydroxyoctanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8039 | 80.39% |
| Caco-2 | - | 0.7869 | 78.69% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | + | 0.7540 | 75.40% |
| P-glycoprotein substrate | + | 0.7340 | 73.40% |
| CYP3A4 substrate | + | 0.6957 | 69.57% |
| CYP2C9 substrate | - | 0.8287 | 82.87% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.7643 | 76.43% |
| CYP2C9 inhibition | - | 0.7695 | 76.95% |
| CYP2C19 inhibition | - | 0.7425 | 74.25% |
| CYP2D6 inhibition | - | 0.8803 | 88.03% |
| CYP1A2 inhibition | - | 0.7791 | 77.91% |
| CYP2C8 inhibition | + | 0.5561 | 55.61% |
| CYP inhibitory promiscuity | - | 0.6595 | 65.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4776 | 47.76% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7422 | 74.22% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4654 | 46.54% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5977 | 59.77% |
| skin sensitisation | - | 0.8491 | 84.91% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6029 | 60.29% |
| Acute Oral Toxicity (c) | III | 0.5636 | 56.36% |
| Estrogen receptor binding | + | 0.7943 | 79.43% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7381 | 73.81% |
| Aromatase binding | + | 0.5316 | 53.16% |
| PPAR gamma | + | 0.5782 | 57.82% |
| Honey bee toxicity | - | 0.7906 | 79.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5275 | 52.75% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.24% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.96% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.98% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.75% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.17% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.85% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.63% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.32% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.07% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.91% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.66% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.44% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.14% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.10% | 100.00% |
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 | 163066110 |
| LOTUS | LTS0208511 |
| wikiData | Q105267315 |