[2,5-Bis(3-acetyloxybutanoyloxy)-4-(3-hydroxybutanoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl] 3-hydroxybutanoate
| Internal ID | 155b4aba-3767-4f61-a566-6cff49862be2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [2,5-bis(3-acetyloxybutanoyloxy)-4-(3-hydroxybutanoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl] 3-hydroxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OC1=C(C(=C(C(=C1OC(=O)CC(C)OC(=O)C)C2=CC=C(C=C2)O)OC(=O)CC(C)O)OC(=O)CC(C)OC(=O)C)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | CC(CC(=O)OC1=C(C(=C(C(=C1OC(=O)CC(C)OC(=O)C)C2=CC=C(C=C2)O)OC(=O)CC(C)O)OC(=O)CC(C)OC(=O)C)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C38H42O16/c1-19(39)15-29(45)51-35-33(25-7-11-27(43)12-8-25)38(54-32(48)18-22(4)50-24(6)42)36(52-30(46)16-20(2)40)34(26-9-13-28(44)14-10-26)37(35)53-31(47)17-21(3)49-23(5)41/h7-14,19-22,39-40,43-44H,15-18H2,1-6H3 |
| InChI Key | IBPBXCPEYIHNFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H42O16 |
| Molecular Weight | 754.70 g/mol |
| Exact Mass | 754.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [2,5-Bis(3-acetyloxybutanoyloxy)-4-(3-hydroxybutanoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl] 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e21ad750-8577-11ee-89d3-37a0a3debea4.jpg "2D Structure of [2,5-Bis(3-acetyloxybutanoyloxy)-4-(3-hydroxybutanoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl] 3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.8446 | 84.46% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8599 | 85.99% |
| OATP2B1 inhibitior | - | 0.7106 | 71.06% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | - | 0.3532 | 35.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9685 | 96.85% |
| P-glycoprotein inhibitior | + | 0.7959 | 79.59% |
| P-glycoprotein substrate | - | 0.7942 | 79.42% |
| CYP3A4 substrate | + | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7909 | 79.09% |
| CYP3A4 inhibition | - | 0.9307 | 93.07% |
| CYP2C9 inhibition | - | 0.7341 | 73.41% |
| CYP2C19 inhibition | - | 0.8626 | 86.26% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | - | 0.6075 | 60.75% |
| CYP2C8 inhibition | + | 0.5291 | 52.91% |
| CYP inhibitory promiscuity | - | 0.8478 | 84.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6439 | 64.39% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8890 | 88.90% |
| Skin irritation | - | 0.8909 | 89.09% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3827 | 38.27% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8656 | 86.56% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | III | 0.6759 | 67.59% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | + | 0.8570 | 85.70% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.5784 | 57.84% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.8285 | 82.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 97.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.70% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.43% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.42% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.42% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.71% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.46% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.84% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.19% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.06% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73802636 |
| LOTUS | LTS0226229 |
| wikiData | Q104168591 |