3-[2-[2-[3-[2,4-Dihydroxy-6-(2-hydroxypropyl)benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoyl]oxybutanoic acid
| Internal ID | 09cf5c93-8ed6-420d-a25d-d62c7473897f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 3-[2-[2-[3-[2,4-dihydroxy-6-(2-hydroxypropyl)benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O13/c1-13(29)5-17-9-19(30)11-21(32)25(17)27(37)41-16(4)8-24(36)39-14(2)6-18-10-20(31)12-22(33)26(18)28(38)40-15(3)7-23(34)35/h9-16,29-33H,5-8H2,1-4H3,(H,34,35) |
| InChI Key | BXRYQSJVKZGYMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O13 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-[2-[2-[3-[2,4-Dihydroxy-6-(2-hydroxypropyl)benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoyl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/309020f0-856e-11ee-af38-8f1dc66be3c0.jpg "2D Structure of 3-[2-[2-[3-[2,4-Dihydroxy-6-(2-hydroxypropyl)benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoyl]oxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9123 | 91.23% |
| Caco-2 | - | 0.8108 | 81.08% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8450 | 84.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.8090 | 80.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6917 | 69.17% |
| P-glycoprotein inhibitior | + | 0.7037 | 70.37% |
| P-glycoprotein substrate | - | 0.7846 | 78.46% |
| CYP3A4 substrate | + | 0.5261 | 52.61% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.6449 | 64.49% |
| CYP2C9 inhibition | - | 0.6519 | 65.19% |
| CYP2C19 inhibition | - | 0.7511 | 75.11% |
| CYP2D6 inhibition | - | 0.8169 | 81.69% |
| CYP1A2 inhibition | - | 0.5666 | 56.66% |
| CYP2C8 inhibition | - | 0.6378 | 63.78% |
| CYP inhibitory promiscuity | - | 0.7609 | 76.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.7467 | 74.67% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.8564 | 85.64% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6616 | 66.16% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5887 | 58.87% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4554 | 45.54% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.7225 | 72.25% |
| Androgen receptor binding | + | 0.7508 | 75.08% |
| Thyroid receptor binding | + | 0.5654 | 56.54% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.5420 | 54.20% |
| PPAR gamma | + | 0.6094 | 60.94% |
| Honey bee toxicity | - | 0.7898 | 78.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.77% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.88% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.88% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.41% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.79% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.30% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.09% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.28% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837454 |
| LOTUS | LTS0134193 |
| wikiData | Q104086366 |