[4-[1-[3,5-Dihydroxy-2-[4-oxo-4-(5-oxooxolan-3-yl)oxybutan-2-yl]oxycarbonylphenyl]propan-2-yloxy]-4-oxobutan-2-yl] 2,4-dihydroxy-6-(2-hydroxypropyl)benzoate
| Internal ID | f5082b82-3772-4aaa-90af-5fad03d7f89d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [4-[1-[3,5-dihydroxy-2-[4-oxo-4-(5-oxooxolan-3-yl)oxybutan-2-yl]oxycarbonylphenyl]propan-2-yloxy]-4-oxobutan-2-yl] 2,4-dihydroxy-6-(2-hydroxypropyl)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38O15/c1-15(33)5-19-9-21(34)11-24(36)29(19)31(41)45-17(3)7-27(39)44-16(2)6-20-10-22(35)12-25(37)30(20)32(42)46-18(4)8-28(40)47-23-13-26(38)43-14-23/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3 |
| InChI Key | YDUKBCYRKWXZMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38O15 |
| Molecular Weight | 662.60 g/mol |
| Exact Mass | 662.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [4-[1-[3,5-Dihydroxy-2-[4-oxo-4-(5-oxooxolan-3-yl)oxybutan-2-yl]oxycarbonylphenyl]propan-2-yloxy]-4-oxobutan-2-yl] 2,4-dihydroxy-6-(2-hydroxypropyl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/689dc2a0-855b-11ee-8bad-9928e8651dcd.jpg "2D Structure of [4-[1-[3,5-Dihydroxy-2-[4-oxo-4-(5-oxooxolan-3-yl)oxybutan-2-yl]oxycarbonylphenyl]propan-2-yloxy]-4-oxobutan-2-yl] 2,4-dihydroxy-6-(2-hydroxypropyl)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8138 | 81.38% |
| Caco-2 | - | 0.8336 | 83.36% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8005 | 80.05% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.8413 | 84.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8460 | 84.60% |
| P-glycoprotein inhibitior | + | 0.7623 | 76.23% |
| P-glycoprotein substrate | - | 0.5418 | 54.18% |
| CYP3A4 substrate | + | 0.6151 | 61.51% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | + | 0.6705 | 67.05% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6167 | 61.67% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | + | 0.5286 | 52.86% |
| CYP2C8 inhibition | + | 0.5205 | 52.05% |
| CYP inhibitory promiscuity | - | 0.5069 | 50.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6591 | 65.91% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.8488 | 84.88% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3957 | 39.57% |
| Micronuclear | - | 0.5552 | 55.52% |
| Hepatotoxicity | + | 0.5621 | 56.21% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5691 | 56.91% |
| Acute Oral Toxicity (c) | III | 0.4939 | 49.39% |
| Estrogen receptor binding | + | 0.7633 | 76.33% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.7547 | 75.47% |
| Aromatase binding | + | 0.6357 | 63.57% |
| PPAR gamma | + | 0.6389 | 63.89% |
| Honey bee toxicity | - | 0.6611 | 66.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 97.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.52% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.08% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.79% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.30% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.05% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.54% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.43% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.75% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837455 |
| LOTUS | LTS0217482 |
| wikiData | Q104201601 |