Paludosic acid
| Internal ID | 5023e712-e563-499b-a86b-1f8e932e4e3d |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,4-dihydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-6-pentylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O8/c1-4-6-7-9-14-11-16(25)21(20(26)19(14)22(27)28)31-23(29)18-13(8-5-2)10-15(24)12-17(18)30-3/h10-12,24-26H,4-9H2,1-3H3,(H,27,28) |
| InChI Key | GCOSLHRJBVGUAR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O8 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| Paludosic acid |
| DTXSID601136181 |
| 2,4-Dihydroxy-3-(2-methoxy-4-hydroxy-6-propylbenzoyloxy)-6-pentylbenzoic acid |
| 2,4-dihydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-6-pentylbenzoic acid |
| 2,4-Dihydroxy-3-[(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy]-6-pentylbenzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8977 | 89.77% |
| Caco-2 | + | 0.5600 | 56.00% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8426 | 84.26% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | - | 0.2780 | 27.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5699 | 56.99% |
| P-glycoprotein inhibitior | - | 0.4554 | 45.54% |
| P-glycoprotein substrate | - | 0.6006 | 60.06% |
| CYP3A4 substrate | + | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.5909 | 59.09% |
| CYP2C9 inhibition | + | 0.5497 | 54.97% |
| CYP2C19 inhibition | - | 0.5438 | 54.38% |
| CYP2D6 inhibition | - | 0.7493 | 74.93% |
| CYP1A2 inhibition | - | 0.5400 | 54.00% |
| CYP2C8 inhibition | + | 0.8682 | 86.82% |
| CYP inhibitory promiscuity | - | 0.6084 | 60.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.7197 | 71.97% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.6603 | 66.03% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6946 | 69.46% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5338 | 53.38% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4851 | 48.51% |
| Acute Oral Toxicity (c) | III | 0.4855 | 48.55% |
| Estrogen receptor binding | + | 0.8456 | 84.56% |
| Androgen receptor binding | + | 0.6301 | 63.01% |
| Thyroid receptor binding | + | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | + | 0.8217 | 82.17% |
| Aromatase binding | + | 0.6731 | 67.31% |
| PPAR gamma | + | 0.7981 | 79.81% |
| Honey bee toxicity | - | 0.8974 | 89.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5380 | 53.80% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.77% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.13% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.74% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 92.12% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.01% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.68% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.02% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.76% | 90.20% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.70% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.56% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.32% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.99% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.51% | 100.00% |
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 | 71435823 |
| LOTUS | LTS0063267 |
| wikiData | Q105006381 |