1-Acetyl-5-hydroxy-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-dione
| Internal ID | 9fdb0aa0-b352-4505-9e7f-f5326d968d4d |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 1-acetyl-5-hydroxy-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23NO6S/c1-8(24)22-17-15(10(3)30-22)21(28)16-12(20(17)27)6-5-11(19(16)26)14-7-13(23-4)18(25)9(2)29-14/h5-6,9,13-14,18,23,25-26H,7H2,1-4H3 |
| InChI Key | YASCEIHFCDMBPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23NO6S |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.12460863 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-Acetyl-5-hydroxy-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5e9b1240-857e-11ee-8c89-6d6459b42e1d.jpg "2D Structure of 1-Acetyl-5-hydroxy-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8894 | 88.94% |
| Caco-2 | - | 0.7027 | 70.27% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.6288 | 62.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8861 | 88.61% |
| BSEP inhibitior | + | 0.6187 | 61.87% |
| P-glycoprotein inhibitior | - | 0.7647 | 76.47% |
| P-glycoprotein substrate | + | 0.5396 | 53.96% |
| CYP3A4 substrate | + | 0.6536 | 65.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7423 | 74.23% |
| CYP3A4 inhibition | - | 0.5749 | 57.49% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.7113 | 71.13% |
| CYP2D6 inhibition | - | 0.8314 | 83.14% |
| CYP1A2 inhibition | - | 0.6253 | 62.53% |
| CYP2C8 inhibition | - | 0.5881 | 58.81% |
| CYP inhibitory promiscuity | - | 0.7699 | 76.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5357 | 53.57% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6266 | 62.66% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8441 | 84.41% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5067 | 50.67% |
| Acute Oral Toxicity (c) | III | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.5766 | 57.66% |
| Thyroid receptor binding | - | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | - | 0.5144 | 51.44% |
| PPAR gamma | + | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8824 | 88.24% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.47% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.35% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.37% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.30% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.90% | 83.82% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.78% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.97% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.29% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.80% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.93% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.85% | 95.64% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.22% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162851396 |
| LOTUS | LTS0084700 |
| wikiData | Q104201517 |