3,4,5-Tris[(4-hydroxybenzoyl)oxy]pentyl 4-hydroxybenzoate
| Internal ID | 9d935b60-24da-439f-a3e5-883f5509fb53 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 3,4,5-tris[(4-hydroxybenzoyl)oxy]pentyl 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H28O12/c34-24-9-1-20(2-10-24)30(38)42-18-17-28(44-32(40)22-5-13-26(36)14-6-22)29(45-33(41)23-7-15-27(37)16-8-23)19-43-31(39)21-3-11-25(35)12-4-21/h1-16,28-29,34-37H,17-19H2 |
| InChI Key | LVMLKHFLGOYHLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H28O12 |
| Molecular Weight | 616.60 g/mol |
| Exact Mass | 616.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Tris[(4-hydroxybenzoyl)oxy]pentyl 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/345-tris4-hydroxybenzoyloxypentyl-4-hydroxybenzoate.jpg "2D Structure of 3,4,5-Tris[(4-hydroxybenzoyl)oxy]pentyl 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9281 | 92.81% |
| Caco-2 | - | 0.8256 | 82.56% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9346 | 93.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.8992 | 89.92% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6627 | 66.27% |
| P-glycoprotein inhibitior | + | 0.7950 | 79.50% |
| P-glycoprotein substrate | - | 0.8331 | 83.31% |
| CYP3A4 substrate | - | 0.5177 | 51.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7717 | 77.17% |
| CYP3A4 inhibition | - | 0.8593 | 85.93% |
| CYP2C9 inhibition | + | 0.5999 | 59.99% |
| CYP2C19 inhibition | + | 0.5235 | 52.35% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | + | 0.5918 | 59.18% |
| CYP inhibitory promiscuity | - | 0.8472 | 84.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8366 | 83.66% |
| Carcinogenicity (trinary) | Non-required | 0.5953 | 59.53% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.7704 | 77.04% |
| Skin irritation | - | 0.9280 | 92.80% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8014 | 80.14% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9364 | 93.64% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5851 | 58.51% |
| Acute Oral Toxicity (c) | III | 0.7385 | 73.85% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.7885 | 78.85% |
| Thyroid receptor binding | - | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | + | 0.6047 | 60.47% |
| Aromatase binding | - | 0.6384 | 63.84% |
| PPAR gamma | + | 0.5571 | 55.71% |
| Honey bee toxicity | - | 0.8904 | 89.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.55% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.00% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.92% | 89.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.76% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.89% | 93.04% |
| CHEMBL3194 | P02766 | Transthyretin | 81.30% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.61% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.60% | 91.11% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.14% | 94.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23424642 |
| LOTUS | LTS0272568 |
| wikiData | Q105157918 |