3-[2,4-Dihydroxy-6-[2-[3-(3-hydroxybutanoyloxy)butanoyloxy]propyl]benzoyl]oxy-4-hydroxybutanoic acid
| Internal ID | c0e6409e-d761-4d46-ac44-e09e1a2a295f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 3-[2,4-dihydroxy-6-[2-[3-(3-hydroxybutanoyloxy)butanoyloxy]propyl]benzoyl]oxy-4-hydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O12/c1-11(24)4-19(29)33-13(3)6-20(30)32-12(2)5-14-7-15(25)8-17(26)21(14)22(31)34-16(10-23)9-18(27)28/h7-8,11-13,16,23-26H,4-6,9-10H2,1-3H3,(H,27,28) |
| InChI Key | NNDWZOKTFOCYKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O12 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-[2,4-Dihydroxy-6-[2-[3-(3-hydroxybutanoyloxy)butanoyloxy]propyl]benzoyl]oxy-4-hydroxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-24-dihydroxy-6-2-3-3-hydroxybutanoyloxybutanoyloxypropylbenzoyloxy-4-hydroxybutanoic-acid.jpg "2D Structure of 3-[2,4-Dihydroxy-6-[2-[3-(3-hydroxybutanoyloxy)butanoyloxy]propyl]benzoyl]oxy-4-hydroxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8641 | 86.41% |
| Caco-2 | - | 0.7834 | 78.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7651 | 76.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.8897 | 88.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5210 | 52.10% |
| P-glycoprotein inhibitior | - | 0.5393 | 53.93% |
| P-glycoprotein substrate | - | 0.6771 | 67.71% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.7372 | 73.72% |
| CYP2C9 inhibition | - | 0.8386 | 83.86% |
| CYP2C19 inhibition | - | 0.9215 | 92.15% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.5683 | 56.83% |
| CYP2C8 inhibition | + | 0.4733 | 47.33% |
| CYP inhibitory promiscuity | - | 0.9492 | 94.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7558 | 75.58% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8926 | 89.26% |
| Skin irritation | - | 0.8280 | 82.80% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5924 | 59.24% |
| Micronuclear | - | 0.7508 | 75.08% |
| Hepatotoxicity | - | 0.5009 | 50.09% |
| skin sensitisation | - | 0.6999 | 69.99% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5413 | 54.13% |
| Acute Oral Toxicity (c) | III | 0.6937 | 69.37% |
| Estrogen receptor binding | + | 0.5865 | 58.65% |
| Androgen receptor binding | + | 0.7710 | 77.10% |
| Thyroid receptor binding | - | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | + | 0.6767 | 67.67% |
| Aromatase binding | + | 0.5481 | 54.81% |
| PPAR gamma | + | 0.5656 | 56.56% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9465 | 94.65% |
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 | 97.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.26% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.12% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.87% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.16% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.30% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.06% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 82.88% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.73% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.64% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.61% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.88% | 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 | 139585332 |
| LOTUS | LTS0093708 |
| wikiData | Q77420279 |