(3Z)-5-hydroxy-6-methyl-3-(2,3,5-trihydroxy-4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohex-5-ene-1,2,4-trione
| Internal ID | 6374fab8-22a3-4aa1-9edb-ca8472ebc391 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Quinomethanes > O-quinomethanes |
| IUPAC Name | (3Z)-5-hydroxy-6-methyl-3-(2,3,5-trihydroxy-4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)cyclohex-5-ene-1,2,4-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10O8/c1-3-7(15)11(19)5(12(20)8(3)16)6-13(21)9(17)4(2)10(18)14(6)22/h15-17,19H,1-2H3/b6-5- |
| InChI Key | OQZUUUBOQWBAEX-WAYWQWQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H10O8 |
| Molecular Weight | 306.22 g/mol |
| Exact Mass | 306.03756727 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9341 | 93.41% |
| Caco-2 | - | 0.7144 | 71.44% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8200 | 82.00% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.9219 | 92.19% |
| P-glycoprotein substrate | - | 0.9734 | 97.34% |
| CYP3A4 substrate | - | 0.6129 | 61.29% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.7847 | 78.47% |
| CYP2C9 inhibition | + | 0.5343 | 53.43% |
| CYP2C19 inhibition | - | 0.8072 | 80.72% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | - | 0.5969 | 59.69% |
| CYP2C8 inhibition | - | 0.9809 | 98.09% |
| CYP inhibitory promiscuity | - | 0.6172 | 61.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8276 | 82.76% |
| Carcinogenicity (trinary) | Non-required | 0.5879 | 58.79% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | + | 0.7891 | 78.91% |
| Skin irritation | - | 0.6221 | 62.21% |
| Skin corrosion | - | 0.8641 | 86.41% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6611 | 66.11% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6555 | 65.55% |
| skin sensitisation | - | 0.5830 | 58.30% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6578 | 65.78% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | - | 0.5110 | 51.10% |
| Androgen receptor binding | - | 0.7051 | 70.51% |
| Thyroid receptor binding | - | 0.7384 | 73.84% |
| Glucocorticoid receptor binding | + | 0.5989 | 59.89% |
| Aromatase binding | - | 0.7408 | 74.08% |
| PPAR gamma | - | 0.6402 | 64.02% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.56% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5359404 |
| LOTUS | LTS0224816 |
| wikiData | Q104667317 |