Benzoic acid, 3,5-dichloro-2,4-dihydroxy-6-pentyl-, 4-carboxy-3-methoxy-5-pentylphenyl ester
| Internal ID | ad7a01a9-e466-4352-a3ca-b83ef6c7d3bd |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid |
| SMILES (Canonical) | CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)CCCCC)OC)C(=O)O |
| SMILES (Isomeric) | CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)CCCCC)OC)C(=O)O |
| InChI | InChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(33-3)18(14)24(30)31)34-25(32)19-16(11-9-7-5-2)20(26)23(29)21(27)22(19)28/h12-13,28-29H,4-11H2,1-3H3,(H,30,31) |
| InChI Key | IDRJMRKONACJDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30Cl2O7 |
| Molecular Weight | 513.40 g/mol |
| Exact Mass | 512.1368587 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| 3,5-Dichloro-2'-O-methylanziaic acid |
| CHEBI:144146 |
| IDRJMRKONACJDM-UHFFFAOYSA-N |
| 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid |
| "3,5-Dichloro-2-O-methylanziaic acid" |
| 4-[(3,5-Dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy]-2-methoxy-6-pentylbenzoic acid # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | - | 0.5954 | 59.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8660 | 86.60% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8269 | 82.69% |
| OATP1B3 inhibitior | + | 0.7963 | 79.63% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8806 | 88.06% |
| P-glycoprotein inhibitior | + | 0.6134 | 61.34% |
| P-glycoprotein substrate | - | 0.6440 | 64.40% |
| CYP3A4 substrate | + | 0.6097 | 60.97% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.7151 | 71.51% |
| CYP2C9 inhibition | + | 0.5911 | 59.11% |
| CYP2C19 inhibition | - | 0.6005 | 60.05% |
| CYP2D6 inhibition | - | 0.7823 | 78.23% |
| CYP1A2 inhibition | - | 0.6045 | 60.45% |
| CYP2C8 inhibition | + | 0.8408 | 84.08% |
| CYP inhibitory promiscuity | + | 0.5510 | 55.10% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6941 | 69.41% |
| Carcinogenicity (trinary) | Non-required | 0.6614 | 66.14% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8800 | 88.00% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.8800 | 88.00% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7980 | 79.80% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7285 | 72.85% |
| skin sensitisation | - | 0.8491 | 84.91% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5089 | 50.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6172 | 61.72% |
| Acute Oral Toxicity (c) | II | 0.4666 | 46.66% |
| Estrogen receptor binding | + | 0.8604 | 86.04% |
| Androgen receptor binding | + | 0.7449 | 74.49% |
| Thyroid receptor binding | + | 0.6287 | 62.87% |
| Glucocorticoid receptor binding | + | 0.8701 | 87.01% |
| Aromatase binding | + | 0.8494 | 84.94% |
| PPAR gamma | + | 0.7559 | 75.59% |
| Honey bee toxicity | - | 0.9276 | 92.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5788 | 57.88% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.62% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.70% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.11% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.00% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.28% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.69% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.44% | 96.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.05% | 95.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.69% | 94.42% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.44% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.92% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.00% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.54% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 602882 |
| LOTUS | LTS0059197 |
| wikiData | Q77508760 |