[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] acetate
| Internal ID | 91b12f82-bf71-435c-b130-16c20b9ef782 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines |
| IUPAC Name | [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20N2O8S2/c1-7(25)29-11-3-9-5-21-19(27)24-14-10(4-12(30-8(2)26)16-18(14)32-16)6-22(24,34-33-21)20(28)23(21)13(9)17-15(11)31-17/h3-4,11-18H,5-6H2,1-2H3/t11-,12-,13-,14-,15-,16-,17+,18+,21+,22+/m0/s1 |
| InChI Key | ZBNYTZGPXZDUNM-NWGZDCKISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20N2O8S2 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.06610795 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3d4fdb50-841a-11ee-a741-15457eb75a4c.jpg "2D Structure of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9134 | 91.34% |
| Caco-2 | - | 0.7146 | 71.46% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4649 | 46.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8414 | 84.14% |
| BSEP inhibitior | + | 0.7799 | 77.99% |
| P-glycoprotein inhibitior | + | 0.6651 | 66.51% |
| P-glycoprotein substrate | - | 0.8819 | 88.19% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.7245 | 72.45% |
| CYP2C9 inhibition | - | 0.6216 | 62.16% |
| CYP2C19 inhibition | - | 0.5715 | 57.15% |
| CYP2D6 inhibition | - | 0.8504 | 85.04% |
| CYP1A2 inhibition | - | 0.6816 | 68.16% |
| CYP2C8 inhibition | - | 0.9246 | 92.46% |
| CYP inhibitory promiscuity | + | 0.5575 | 55.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5329 | 53.29% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6042 | 60.42% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7915 | 79.15% |
| Acute Oral Toxicity (c) | III | 0.5556 | 55.56% |
| Estrogen receptor binding | + | 0.6983 | 69.83% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | + | 0.6290 | 62.90% |
| Aromatase binding | - | 0.4877 | 48.77% |
| PPAR gamma | + | 0.7358 | 73.58% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6706 | 67.06% |
| Fish aquatic toxicity | + | 0.9251 | 92.51% |
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 | 98.63% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.21% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.61% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.80% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.14% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.20% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9827464 |
| LOTUS | LTS0153243 |
| wikiData | Q105370750 |