[(1R,4S,5S,11R,14S,15S)-2,12-dioxo-15-(2-phenylacetyl)oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tetraen-5-yl] 2-phenylacetate
| Internal ID | 629cc3e5-4412-4d96-9153-91eb4c568320 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines |
| IUPAC Name | [(1R,4S,5S,11R,14S,15S)-2,12-dioxo-15-(2-phenylacetyl)oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tetraen-5-yl] 2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H28N2O6S2/c37-27(17-21-9-3-1-4-10-21)41-25-15-7-13-23-19-33-32(40)36-30-24(20-34(36,44-43-33)31(39)35(33)29(23)25)14-8-16-26(30)42-28(38)18-22-11-5-2-6-12-22/h1-16,25-26,29-30H,17-20H2/t25-,26-,29-,30-,33+,34+/m0/s1 |
| InChI Key | QFNXGJMEFDFWRJ-GJQRYMIASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H28N2O6S2 |
| Molecular Weight | 624.70 g/mol |
| Exact Mass | 624.13887896 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5S,11R,14S,15S)-2,12-dioxo-15-(2-phenylacetyl)oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tetraen-5-yl] 2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/8f9946d0-85e1-11ee-bd4b-f7309f762f5e.jpg "2D Structure of [(1R,4S,5S,11R,14S,15S)-2,12-dioxo-15-(2-phenylacetyl)oxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,8,16,18-tetraen-5-yl] 2-phenylacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9359 | 93.59% |
| Caco-2 | - | 0.8294 | 82.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5757 | 57.57% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7481 | 74.81% |
| BSEP inhibitior | + | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | + | 0.8251 | 82.51% |
| P-glycoprotein substrate | - | 0.7857 | 78.57% |
| CYP3A4 substrate | + | 0.6064 | 60.64% |
| CYP2C9 substrate | - | 0.6076 | 60.76% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | + | 0.7147 | 71.47% |
| CYP2C9 inhibition | + | 0.5958 | 59.58% |
| CYP2C19 inhibition | + | 0.5763 | 57.63% |
| CYP2D6 inhibition | - | 0.8318 | 83.18% |
| CYP1A2 inhibition | - | 0.6379 | 63.79% |
| CYP2C8 inhibition | + | 0.4931 | 49.31% |
| CYP inhibitory promiscuity | + | 0.8254 | 82.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5817 | 58.17% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9150 | 91.50% |
| Skin irritation | - | 0.7639 | 76.39% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6876 | 68.76% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8279 | 82.79% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5134 | 51.34% |
| Acute Oral Toxicity (c) | III | 0.5677 | 56.77% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | + | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | + | 0.6920 | 69.20% |
| Aromatase binding | - | 0.5350 | 53.50% |
| PPAR gamma | + | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.8060 | 80.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9655 | 96.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.88% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.76% | 91.11% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 82.94% | 92.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.01% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.33% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.78% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.21% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14589903 |
| LOTUS | LTS0225624 |
| wikiData | Q105219674 |