(-)-Acetylaranotin
| Internal ID | b59df8b7-f7f9-4bc7-b65c-bbd3f505d031 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines |
| IUPAC Name | [(1R,4S,5S,12R,15S,16S)-16-acetyloxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20N2O8S2/c1-11(25)31-15-3-5-29-9-13-7-21-20(28)24-18-14(10-30-6-4-16(18)32-12(2)26)8-22(24,34-33-21)19(27)23(21)17(13)15/h3-6,9-10,15-18H,7-8H2,1-2H3/t15-,16-,17-,18-,21+,22+/m0/s1 |
| InChI Key | OHTZNUUGYPDWEB-NEEVBFIGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H20N2O8S2 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.06610795 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| ACETYLARANOTIN [MI] |
| (-)-ACETYLARANOTIN |
| LL-S88.ALPHA. |
| SCHEMBL10340045 |
| A21101 II |
| AKOS040750094 |
| 8H,16H-7A,15A-EPIDITHIO-7H,15H-BISOXEPINO(3',4':4,5)PYRROLO(1,2-A:1',2'-D)PYRAZINE-7,15-DIONE, 5,13-BIS(ACETYLOXY)-5,5A,13,13A-TETRAHYDRO-, (5S,5AS,7AR,13S,13AS,15AR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9294 | 92.94% |
| Caco-2 | - | 0.7279 | 72.79% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4746 | 47.46% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8164 | 81.64% |
| BSEP inhibitior | + | 0.8501 | 85.01% |
| P-glycoprotein inhibitior | + | 0.7866 | 78.66% |
| P-glycoprotein substrate | - | 0.8241 | 82.41% |
| CYP3A4 substrate | + | 0.5918 | 59.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.5496 | 54.96% |
| CYP2C9 inhibition | - | 0.5451 | 54.51% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | - | 0.6381 | 63.81% |
| CYP2C8 inhibition | - | 0.8936 | 89.36% |
| CYP inhibitory promiscuity | + | 0.6027 | 60.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5518 | 55.18% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5617 | 56.17% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8292 | 82.92% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | III | 0.5553 | 55.53% |
| Estrogen receptor binding | + | 0.7890 | 78.90% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.5709 | 57.09% |
| Glucocorticoid receptor binding | + | 0.7641 | 76.41% |
| Aromatase binding | - | 0.4949 | 49.49% |
| PPAR gamma | + | 0.7100 | 71.00% |
| Honey bee toxicity | - | 0.8111 | 81.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5906 | 59.06% |
| Fish aquatic toxicity | + | 0.9365 | 93.65% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.13% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.84% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.42% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.60% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.39% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.44% | 90.00% |
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 | 21769420 |
| LOTUS | LTS0258877 |
| wikiData | Q105192289 |