Methyl 6-chloro-3,4,5-trihydroxycyclohexene-1-carboxylate
| Internal ID | 539243c2-e7c1-4873-b947-5b1c1526493c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Shikimic acids and derivatves |
| IUPAC Name | methyl 6-chloro-3,4,5-trihydroxycyclohexene-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1=CC(C(C(C1Cl)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CC(C(C(C1Cl)O)O)O |
| InChI | InChI=1S/C8H11ClO5/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h2,4-7,10-12H,1H3 |
| InChI Key | AEDMWQPFIPNFCS-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C8H11ClO5 |
| Molecular Weight | 222.62 g/mol |
| Exact Mass | 222.0295011 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| BS-1399 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9101 | 91.01% |
| Caco-2 | - | 0.8068 | 80.68% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8015 | 80.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.9570 | 95.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | - | 0.9663 | 96.63% |
| P-glycoprotein substrate | - | 0.9176 | 91.76% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.9531 | 95.31% |
| CYP2C9 inhibition | - | 0.7238 | 72.38% |
| CYP2C19 inhibition | - | 0.7629 | 76.29% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | - | 0.7752 | 77.52% |
| CYP2C8 inhibition | - | 0.8502 | 85.02% |
| CYP inhibitory promiscuity | - | 0.8304 | 83.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6923 | 69.23% |
| Carcinogenicity (trinary) | Danger | 0.4572 | 45.72% |
| Eye corrosion | - | 0.9511 | 95.11% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.5613 | 56.13% |
| Skin corrosion | - | 0.8985 | 89.85% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6827 | 68.27% |
| Micronuclear | + | 0.5533 | 55.33% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6223 | 62.23% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8274 | 82.74% |
| Acute Oral Toxicity (c) | III | 0.5247 | 52.47% |
| Estrogen receptor binding | - | 0.8072 | 80.72% |
| Androgen receptor binding | - | 0.7880 | 78.80% |
| Thyroid receptor binding | - | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | - | 0.7030 | 70.30% |
| Aromatase binding | - | 0.8817 | 88.17% |
| PPAR gamma | - | 0.8506 | 85.06% |
| Honey bee toxicity | - | 0.7670 | 76.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9410 | 94.10% |
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 | 94.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.77% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.88% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73322244 |
| LOTUS | LTS0068229 |
| wikiData | Q104910024 |