(-)-chizhine C
| Internal ID | 67dafa9d-6018-45f6-8a23-3c16f8f845d5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3S,6S)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-hydroxy-6-prop-1-en-2-yloxan-2-one |
| SMILES (Canonical) | CC(=C)C1CCC(C(=O)O1)(CC(=O)C2=C(C=CC(=C2)O)O)O |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@@](C(=O)O1)(CC(=O)C2=C(C=CC(=C2)O)O)O |
| InChI | InChI=1S/C16H18O6/c1-9(2)14-5-6-16(21,15(20)22-14)8-13(19)11-7-10(17)3-4-12(11)18/h3-4,7,14,17-18,21H,1,5-6,8H2,2H3/t14-,16-/m0/s1 |
| InChI Key | QXXQSVUNSUCVFA-HOCLYGCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9231 | 92.31% |
| Caco-2 | - | 0.8466 | 84.66% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8094 | 80.94% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8919 | 89.19% |
| OATP1B3 inhibitior | + | 0.9068 | 90.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8319 | 83.19% |
| BSEP inhibitior | - | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein substrate | - | 0.7353 | 73.53% |
| CYP3A4 substrate | + | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.7578 | 75.78% |
| CYP2C9 inhibition | - | 0.6781 | 67.81% |
| CYP2C19 inhibition | - | 0.6303 | 63.03% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.7577 | 75.77% |
| CYP2C8 inhibition | - | 0.7753 | 77.53% |
| CYP inhibitory promiscuity | - | 0.8831 | 88.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.6389 | 63.89% |
| Skin irritation | - | 0.6199 | 61.99% |
| Skin corrosion | - | 0.8878 | 88.78% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6923 | 69.23% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | + | 0.5580 | 55.80% |
| skin sensitisation | - | 0.7026 | 70.26% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6917 | 69.17% |
| Acute Oral Toxicity (c) | III | 0.5294 | 52.94% |
| Estrogen receptor binding | + | 0.5887 | 58.87% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | - | 0.4903 | 49.03% |
| Glucocorticoid receptor binding | + | 0.7244 | 72.44% |
| Aromatase binding | + | 0.5302 | 53.02% |
| PPAR gamma | + | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.96% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.72% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.71% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.91% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.15% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
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 | 139585585 |
| LOTUS | LTS0190192 |
| wikiData | Q77479467 |