(1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione
| Internal ID | a6899d45-194f-4b0d-8fe3-189b7a4dbfaa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O5S2/c1-28-19-8-11-4-3-5-13(23)15(11)21(19)18(26)20(29-2)9-12-10-27-7-6-14(24)16(12)22(20)17(19)25/h3-7,10,13-16,23-24H,8-9H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1 |
| InChI Key | AVDUYOJPBSBNCQ-PSJNWGMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22N2O5S2 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.09701415 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:201328 |
| (1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione |
![2D Structure of (1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0cd8d120-858d-11ee-b993-17b46b3c8544.jpg "2D Structure of (1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8239 | 82.39% |
| Caco-2 | - | 0.5397 | 53.97% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4882 | 48.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4853 | 48.53% |
| P-glycoprotein inhibitior | - | 0.5624 | 56.24% |
| P-glycoprotein substrate | - | 0.6581 | 65.81% |
| CYP3A4 substrate | + | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8100 | 81.00% |
| CYP3A4 inhibition | - | 0.8972 | 89.72% |
| CYP2C9 inhibition | - | 0.6658 | 66.58% |
| CYP2C19 inhibition | - | 0.7203 | 72.03% |
| CYP2D6 inhibition | - | 0.8594 | 85.94% |
| CYP1A2 inhibition | - | 0.7043 | 70.43% |
| CYP2C8 inhibition | - | 0.7861 | 78.61% |
| CYP inhibitory promiscuity | - | 0.7048 | 70.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5199 | 51.99% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.7460 | 74.60% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3703 | 37.03% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6864 | 68.64% |
| Acute Oral Toxicity (c) | III | 0.4936 | 49.36% |
| Estrogen receptor binding | + | 0.6197 | 61.97% |
| Androgen receptor binding | + | 0.7019 | 70.19% |
| Thyroid receptor binding | + | 0.6099 | 60.99% |
| Glucocorticoid receptor binding | + | 0.6625 | 66.25% |
| Aromatase binding | - | 0.5486 | 54.86% |
| PPAR gamma | - | 0.5536 | 55.36% |
| Honey bee toxicity | - | 0.8530 | 85.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8304 | 83.04% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.00% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.12% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.54% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.65% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.50% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.35% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.18% | 93.40% |
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 | 16091527 |
| LOTUS | LTS0099880 |
| wikiData | Q104919377 |