(2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl) acetate
| Internal ID | 3e72e7b2-c228-45cd-9e58-97e2f76a68c5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | (2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=CC=CC=C6N4C(=O)C3(C2)SS5 |
| SMILES (Isomeric) | CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=CC=CC=C6N4C(=O)C3(C2)SS5 |
| InChI | InChI=1S/C20H16N2O5S2/c1-11(23)27-15-6-7-26-10-13-9-20-17(24)21-14-5-3-2-4-12(14)8-19(21,28-29-20)18(25)22(20)16(13)15/h2-7,10,15-16H,8-9H2,1H3 |
| InChI Key | NUWJPBORJRNCDP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16N2O5S2 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.05006396 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14cf3880-85ed-11ee-aef3-4b7149b4280a.jpg "2D Structure of (2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | - | 0.6137 | 61.37% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5269 | 52.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7731 | 77.31% |
| BSEP inhibitior | + | 0.7648 | 76.48% |
| P-glycoprotein inhibitior | + | 0.5836 | 58.36% |
| P-glycoprotein substrate | - | 0.6721 | 67.21% |
| CYP3A4 substrate | + | 0.6685 | 66.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | + | 0.5473 | 54.73% |
| CYP2C9 inhibition | + | 0.6327 | 63.27% |
| CYP2C19 inhibition | + | 0.6192 | 61.92% |
| CYP2D6 inhibition | - | 0.8074 | 80.74% |
| CYP1A2 inhibition | - | 0.5157 | 51.57% |
| CYP2C8 inhibition | - | 0.6933 | 69.33% |
| CYP inhibitory promiscuity | + | 0.7660 | 76.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5588 | 55.88% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3995 | 39.95% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8268 | 82.68% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6686 | 66.86% |
| Acute Oral Toxicity (c) | III | 0.5715 | 57.15% |
| Estrogen receptor binding | + | 0.8221 | 82.21% |
| Androgen receptor binding | + | 0.7486 | 74.86% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.7213 | 72.13% |
| Aromatase binding | + | 0.5241 | 52.41% |
| PPAR gamma | + | 0.6640 | 66.40% |
| Honey bee toxicity | - | 0.7659 | 76.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 95.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.36% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.53% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.76% | 95.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.19% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.66% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.75% | 93.65% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.22% | 97.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.13% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.23% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
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 | 163064105 |
| LOTUS | LTS0122227 |
| wikiData | Q104180042 |