Thioquinomycin D
| Internal ID | 084e0de9-09db-42e1-a6ca-a9952471b644 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 6-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-5-hydroxy-1-[(1R)-1-hydroxyethyl]-3-methylbenzo[f][2]benzothiole-4,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27NO6S/c1-9(25)23-18-16(11(3)31-23)22(29)17-13(21(18)28)7-6-12(20(17)27)15-8-14(24(4)5)19(26)10(2)30-15/h6-7,9-10,14-15,19,25-27H,8H2,1-5H3/t9-,10-,14-,15-,19-/m1/s1 |
| InChI Key | MTQUZTKDGSBXGC-UMYJKRABSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H27NO6S |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.15590875 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8985 | 89.85% |
| Caco-2 | - | 0.5685 | 56.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5248 | 52.48% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6078 | 60.78% |
| P-glycoprotein inhibitior | - | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.6435 | 64.35% |
| CYP3A4 substrate | + | 0.6550 | 65.50% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.6889 | 68.89% |
| CYP3A4 inhibition | - | 0.6082 | 60.82% |
| CYP2C9 inhibition | - | 0.7227 | 72.27% |
| CYP2C19 inhibition | - | 0.5917 | 59.17% |
| CYP2D6 inhibition | - | 0.8115 | 81.15% |
| CYP1A2 inhibition | - | 0.5718 | 57.18% |
| CYP2C8 inhibition | - | 0.7869 | 78.69% |
| CYP inhibitory promiscuity | - | 0.7319 | 73.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5437 | 54.37% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9428 | 94.28% |
| Skin irritation | - | 0.7878 | 78.78% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4472 | 44.72% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7805 | 78.05% |
| Acute Oral Toxicity (c) | III | 0.5866 | 58.66% |
| Estrogen receptor binding | + | 0.6565 | 65.65% |
| Androgen receptor binding | - | 0.4834 | 48.34% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7800 | 78.00% |
| Aromatase binding | + | 0.6036 | 60.36% |
| PPAR gamma | - | 0.5157 | 51.57% |
| Honey bee toxicity | - | 0.8195 | 81.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9297 | 92.97% |
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 | 99.13% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.12% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.26% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.76% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.67% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.51% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.15% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.40% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.97% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.88% | 94.73% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.85% | 98.46% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.62% | 96.67% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.29% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.36% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.73% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.40% | 100.00% |
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 | 139590305 |
| LOTUS | LTS0131948 |
| wikiData | Q105171816 |