5-(3-Carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2,4-dihydroxy-3,6-dimethylbenzoic acid
| Internal ID | 06d16d05-eebe-481c-adc5-5acbe0b45e68 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2,4-dihydroxy-3,6-dimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O10/c1-6-5-9(28-4)12(18(25)26)15(22)10(6)19(27)29-16-7(2)11(17(23)24)13(20)8(3)14(16)21/h5,20-22H,1-4H3,(H,23,24)(H,25,26) |
| InChI Key | JAMFWYQGSFUDBI-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H18O10 |
| Molecular Weight | 406.30 g/mol |
| Exact Mass | 406.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9159 | 91.59% |
| Caco-2 | + | 0.5783 | 57.83% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7691 | 76.91% |
| OATP2B1 inhibitior | - | 0.7065 | 70.65% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | - | 0.5745 | 57.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8498 | 84.98% |
| P-glycoprotein inhibitior | - | 0.8085 | 80.85% |
| P-glycoprotein substrate | - | 0.9094 | 90.94% |
| CYP3A4 substrate | - | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 0.6089 | 60.89% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8570 | 85.70% |
| CYP2C9 inhibition | - | 0.7932 | 79.32% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | + | 0.4700 | 47.00% |
| CYP inhibitory promiscuity | - | 0.7666 | 76.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7608 | 76.08% |
| Carcinogenicity (trinary) | Non-required | 0.6965 | 69.65% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | + | 0.5734 | 57.34% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4866 | 48.66% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6944 | 69.44% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7313 | 73.13% |
| Acute Oral Toxicity (c) | II | 0.4286 | 42.86% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | - | 0.5181 | 51.81% |
| Thyroid receptor binding | - | 0.6342 | 63.42% |
| Glucocorticoid receptor binding | - | 0.6189 | 61.89% |
| Aromatase binding | - | 0.5636 | 56.36% |
| PPAR gamma | - | 0.5652 | 56.52% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 88.53% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.64% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.52% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.42% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.03% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.86% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.81% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.03% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12310743 |
| LOTUS | LTS0150369 |
| wikiData | Q104389698 |