Hyaladione
| Internal ID | eb9d72a5-5abd-4e68-b0d5-b0630a98dc76 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-amino-3-chloro-5-methylsulfanylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CSC1=CC(=O)C(=C(C1=O)Cl)N |
| SMILES (Isomeric) | CSC1=CC(=O)C(=C(C1=O)Cl)N |
| InChI | InChI=1S/C7H6ClNO2S/c1-12-4-2-3(10)6(9)5(8)7(4)11/h2H,9H2,1H3 |
| InChI Key | MFGNJGTUYKIUAR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H6ClNO2S |
| Molecular Weight | 203.65 g/mol |
| Exact Mass | 202.9807773 g/mol |
| Topological Polar Surface Area (TPSA) | 85.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL2042412 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.5264 | 52.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5616 | 56.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8913 | 89.13% |
| P-glycoprotein inhibitior | - | 0.9600 | 96.00% |
| P-glycoprotein substrate | - | 0.9460 | 94.60% |
| CYP3A4 substrate | - | 0.6089 | 60.89% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | - | 0.5885 | 58.85% |
| CYP2C9 inhibition | - | 0.6095 | 60.95% |
| CYP2C19 inhibition | + | 0.5718 | 57.18% |
| CYP2D6 inhibition | - | 0.8755 | 87.55% |
| CYP1A2 inhibition | + | 0.6483 | 64.83% |
| CYP2C8 inhibition | - | 0.9635 | 96.35% |
| CYP inhibitory promiscuity | - | 0.5827 | 58.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6078 | 60.78% |
| Carcinogenicity (trinary) | Non-required | 0.4809 | 48.09% |
| Eye corrosion | - | 0.9209 | 92.09% |
| Eye irritation | + | 0.8465 | 84.65% |
| Skin irritation | - | 0.7089 | 70.89% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | + | 0.6430 | 64.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7742 | 77.42% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7553 | 75.53% |
| skin sensitisation | - | 0.7456 | 74.56% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8409 | 84.09% |
| Acute Oral Toxicity (c) | III | 0.6906 | 69.06% |
| Estrogen receptor binding | - | 0.7023 | 70.23% |
| Androgen receptor binding | + | 0.6133 | 61.33% |
| Thyroid receptor binding | - | 0.7944 | 79.44% |
| Glucocorticoid receptor binding | - | 0.7015 | 70.15% |
| Aromatase binding | - | 0.5984 | 59.84% |
| PPAR gamma | - | 0.5871 | 58.71% |
| Honey bee toxicity | - | 0.6813 | 68.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7980 | 79.80% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.61% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.75% | 95.93% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.52% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.16% | 98.95% |
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 | 57409449 |
| LOTUS | LTS0268706 |
| wikiData | Q77518548 |