2-[2-[3-[2,4-Dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoic acid
| Internal ID | 2c59725f-ad8d-4d96-b56d-6519d22d5dfb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 2-[2-[3-[2,4-dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O13/c1-13(29)5-23(34)39-15(3)7-18-10-20(31)12-22(33)26(18)28(38)41-16(4)8-24(35)40-14(2)6-17-9-19(30)11-21(32)25(17)27(36)37/h9-16,29-33H,5-8H2,1-4H3,(H,36,37) |
| InChI Key | BQGBVGBMHICNGZ-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 2-[2-[3-[2,4-Dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8746b5b0-83a7-11ee-bd92-65675db300af.jpg "2D Structure of 2-[2-[3-[2,4-Dihydroxy-6-[2-(3-hydroxybutanoyloxy)propyl]benzoyl]oxybutanoyloxy]propyl]-4,6-dihydroxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9123 | 91.23% |
| Caco-2 | - | 0.7851 | 78.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8450 | 84.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.8090 | 80.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8157 | 81.57% |
| P-glycoprotein inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein substrate | - | 0.7869 | 78.69% |
| CYP3A4 substrate | + | 0.5061 | 50.61% |
| 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 | - | 0.5832 | 58.32% |
| CYP inhibitory promiscuity | - | 0.7609 | 76.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8222 | 82.22% |
| Carcinogenicity (trinary) | Non-required | 0.7467 | 74.67% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.8564 | 85.64% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6725 | 67.25% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.5798 | 57.98% |
| 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 | + | 0.6920 | 69.20% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.6579 | 65.79% |
| Androgen receptor binding | + | 0.7484 | 74.84% |
| Thyroid receptor binding | + | 0.5607 | 56.07% |
| Glucocorticoid receptor binding | + | 0.7777 | 77.77% |
| Aromatase binding | + | 0.5816 | 58.16% |
| PPAR gamma | + | 0.5692 | 56.92% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.81% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.59% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.66% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.11% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.32% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.49% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.39% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.31% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.34% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.99% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.98% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.70% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.17% | 82.50% |
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 | 163065123 |
| LOTUS | LTS0186412 |
| wikiData | Q103816928 |