Methyl 6-chloro-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate
| Internal ID | 6d520c06-4bc2-41d8-ac9a-4812898d214b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | methyl 6-chloro-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15ClO7/c1-5(11(16)18-2)20-7-4-6(12(17)19-3)8(13)10(15)9(7)14/h4,7-10,14-15H,1H2,2-3H3 |
| InChI Key | YQJPPQJZNBQQCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H15ClO7 |
| Molecular Weight | 306.69 g/mol |
| Exact Mass | 306.0506305 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9292 | 92.92% |
| Caco-2 | - | 0.7933 | 79.33% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8355 | 83.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | - | 0.8528 | 85.28% |
| P-glycoprotein substrate | - | 0.7865 | 78.65% |
| CYP3A4 substrate | + | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.8065 | 80.65% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.9109 | 91.09% |
| CYP2C9 inhibition | - | 0.7811 | 78.11% |
| CYP2C19 inhibition | - | 0.6500 | 65.00% |
| CYP2D6 inhibition | - | 0.8368 | 83.68% |
| CYP1A2 inhibition | - | 0.8431 | 84.31% |
| CYP2C8 inhibition | - | 0.6787 | 67.87% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6702 | 67.02% |
| Carcinogenicity (trinary) | Non-required | 0.4580 | 45.80% |
| Eye corrosion | - | 0.9495 | 94.95% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | - | 0.5855 | 58.55% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7286 | 72.86% |
| Micronuclear | + | 0.5733 | 57.33% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6459 | 64.59% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7724 | 77.24% |
| Acute Oral Toxicity (c) | III | 0.5316 | 53.16% |
| Estrogen receptor binding | + | 0.5486 | 54.86% |
| Androgen receptor binding | - | 0.7591 | 75.91% |
| Thyroid receptor binding | - | 0.5073 | 50.73% |
| Glucocorticoid receptor binding | - | 0.5313 | 53.13% |
| Aromatase binding | - | 0.5693 | 56.93% |
| PPAR gamma | - | 0.5619 | 56.19% |
| Honey bee toxicity | - | 0.7557 | 75.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.30% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.54% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.93% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.06% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
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 | 14729390 |
| LOTUS | LTS0230094 |
| wikiData | Q104201973 |