3-[2-[2-[3-[2-[2-(3,4-Dihydroxybutanoyloxy)propyl]-4,6-dihydroxybenzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid
| Internal ID | 1a6121ef-e63b-496b-aa49-0c6fe5aab89a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 3-[2-[2-[3-[2-[2-(3,4-dihydroxybutanoyloxy)propyl]-4,6-dihydroxybenzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42O16/c1-16(47-29(42)13-23(36)15-34)6-20-10-22(35)12-25(37)30(20)32(43)49-19(4)9-28(41)46-17(2)7-21-11-24(45-5)14-26(38)31(21)33(44)48-18(3)8-27(39)40/h10-12,14,16-19,23,34-38H,6-9,13,15H2,1-5H3,(H,39,40) |
| InChI Key | UIVWEKMYYMKGGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O16 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 3-[2-[2-[3-[2-[2-(3,4-Dihydroxybutanoyloxy)propyl]-4,6-dihydroxybenzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bcd43cb0-8551-11ee-93e1-29146b5e9f15.jpg "2D Structure of 3-[2-[2-[3-[2-[2-(3,4-Dihydroxybutanoyloxy)propyl]-4,6-dihydroxybenzoyl]oxybutanoyloxy]propyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7611 | 76.11% |
| Caco-2 | - | 0.8345 | 83.45% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7250 | 72.50% |
| OATP2B1 inhibitior | - | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.8620 | 86.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | + | 0.7541 | 75.41% |
| P-glycoprotein substrate | - | 0.6422 | 64.22% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 0.7843 | 78.43% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.6906 | 69.06% |
| CYP2C9 inhibition | - | 0.8411 | 84.11% |
| CYP2C19 inhibition | - | 0.9185 | 91.85% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | + | 0.5597 | 55.97% |
| CYP2C8 inhibition | - | 0.5818 | 58.18% |
| CYP inhibitory promiscuity | - | 0.9551 | 95.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7606 | 76.06% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9078 | 90.78% |
| Skin irritation | - | 0.8612 | 86.12% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3930 | 39.30% |
| Micronuclear | - | 0.6167 | 61.67% |
| Hepatotoxicity | + | 0.5930 | 59.30% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | III | 0.6990 | 69.90% |
| Estrogen receptor binding | + | 0.7349 | 73.49% |
| Androgen receptor binding | + | 0.7408 | 74.08% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.7617 | 76.17% |
| Aromatase binding | + | 0.6195 | 61.95% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.7938 | 79.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 98.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.36% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.31% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.10% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.81% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.56% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.96% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.43% | 94.97% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.49% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162974842 |
| LOTUS | LTS0151956 |
| wikiData | Q104198255 |