3-Chlorodivaricatic acid
| Internal ID | d83e211c-48c7-4068-86ac-d35b936e5a80 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23ClO7/c1-4-6-11-8-13(10-14(23)16(11)20(25)26)29-21(27)17-12(7-5-2)9-15(28-3)18(22)19(17)24/h8-10,23-24H,4-7H2,1-3H3,(H,25,26) |
| InChI Key | WVJIULQLWBXJKO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H23ClO7 |
| Molecular Weight | 422.90 g/mol |
| Exact Mass | 422.1132308 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEBI:144148 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9103 | 91.03% |
| Caco-2 | + | 0.5457 | 54.57% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8623 | 86.23% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.8262 | 82.62% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7209 | 72.09% |
| P-glycoprotein inhibitior | - | 0.5781 | 57.81% |
| P-glycoprotein substrate | - | 0.7549 | 75.49% |
| CYP3A4 substrate | + | 0.5419 | 54.19% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.8207 | 82.07% |
| CYP2C9 inhibition | + | 0.6646 | 66.46% |
| CYP2C19 inhibition | - | 0.6219 | 62.19% |
| CYP2D6 inhibition | - | 0.8211 | 82.11% |
| CYP1A2 inhibition | - | 0.5969 | 59.69% |
| CYP2C8 inhibition | + | 0.7968 | 79.68% |
| CYP inhibitory promiscuity | + | 0.5301 | 53.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6695 | 66.95% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8240 | 82.40% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.8753 | 87.53% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6576 | 65.76% |
| Micronuclear | - | 0.6326 | 63.26% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8755 | 87.55% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5086 | 50.86% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5444 | 54.44% |
| Acute Oral Toxicity (c) | III | 0.4554 | 45.54% |
| Estrogen receptor binding | + | 0.9094 | 90.94% |
| Androgen receptor binding | + | 0.6353 | 63.53% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.8453 | 84.53% |
| Aromatase binding | + | 0.7283 | 72.83% |
| PPAR gamma | + | 0.8543 | 85.43% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6634 | 66.34% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.00% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.97% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 93.20% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.27% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.69% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.35% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.62% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.31% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.98% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.04% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.19% | 95.50% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 80.10% | 86.79% |
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 | 138756189 |
| LOTUS | LTS0182014 |
| wikiData | Q105313561 |