4S,8-dihydroxyconiothyrione B
| Internal ID | b0b8e863-59d0-4afa-b95a-38321909ecf6 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (1S,3R,4aS,9aR,10R)-1,3,5,8,10-pentahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2,6-7,9-10,14,16-20H,3-4H2,1H3/t6-,7+,9+,10-,14-/m1/s1 |
| InChI Key | HUYHAKXCNICINI-HVIVHOSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| CHEMBL4063848 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.6562 | 65.62% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7939 | 79.39% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9605 | 96.05% |
| P-glycoprotein inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein substrate | - | 0.8217 | 82.17% |
| CYP3A4 substrate | - | 0.5292 | 52.92% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.5442 | 54.42% |
| CYP2C9 inhibition | - | 0.6860 | 68.60% |
| CYP2C19 inhibition | - | 0.6283 | 62.83% |
| CYP2D6 inhibition | - | 0.8227 | 82.27% |
| CYP1A2 inhibition | + | 0.7235 | 72.35% |
| CYP2C8 inhibition | - | 0.8949 | 89.49% |
| CYP inhibitory promiscuity | - | 0.7573 | 75.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.6235 | 62.35% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8345 | 83.45% |
| Skin irritation | + | 0.5790 | 57.90% |
| Skin corrosion | - | 0.8574 | 85.74% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7527 | 75.27% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.6382 | 63.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7246 | 72.46% |
| Acute Oral Toxicity (c) | III | 0.6764 | 67.64% |
| Estrogen receptor binding | + | 0.7271 | 72.71% |
| Androgen receptor binding | + | 0.6497 | 64.97% |
| Thyroid receptor binding | + | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | + | 0.8284 | 82.84% |
| Aromatase binding | - | 0.7557 | 75.57% |
| PPAR gamma | - | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9319 | 93.19% |
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 | 96.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.55% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.63% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.79% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.20% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.89% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.31% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.83% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132849970 |
| LOTUS | LTS0044908 |
| wikiData | Q105034130 |