4-[4-(2,4-Dihydroxy-6-pentylbenzoyl)oxy-2-hydroxy-6-propan-2-ylbenzoyl]oxy-2-hydroxy-6-propan-2-ylbenzoic acid
| Internal ID | 473d8a95-a34e-4ec6-964c-c5078668ef6b |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[4-(2,4-dihydroxy-6-pentylbenzoyl)oxy-2-hydroxy-6-propan-2-ylbenzoyl]oxy-2-hydroxy-6-propan-2-ylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36O10/c1-6-7-8-9-18-10-19(33)11-24(34)27(18)31(39)41-21-13-23(17(4)5)29(26(36)15-21)32(40)42-20-12-22(16(2)3)28(30(37)38)25(35)14-20/h10-17,33-36H,6-9H2,1-5H3,(H,37,38) |
| InChI Key | VCMKDTWHLXMFAY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H36O10 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 4-[4-(2,4-Dihydroxy-6-pentylbenzoyl)oxy-2-hydroxy-6-propan-2-ylbenzoyl]oxy-2-hydroxy-6-propan-2-ylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d1830a00-857e-11ee-8ae0-5395d4befb55.jpg "2D Structure of 4-[4-(2,4-Dihydroxy-6-pentylbenzoyl)oxy-2-hydroxy-6-propan-2-ylbenzoyl]oxy-2-hydroxy-6-propan-2-ylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9567 | 95.67% |
| Caco-2 | - | 0.7779 | 77.79% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9053 | 90.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.8128 | 81.28% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7119 | 71.19% |
| P-glycoprotein inhibitior | + | 0.7825 | 78.25% |
| P-glycoprotein substrate | - | 0.6794 | 67.94% |
| CYP3A4 substrate | + | 0.5547 | 55.47% |
| CYP2C9 substrate | + | 0.5701 | 57.01% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | + | 0.5704 | 57.04% |
| CYP2C9 inhibition | + | 0.8000 | 80.00% |
| CYP2C19 inhibition | + | 0.5289 | 52.89% |
| CYP2D6 inhibition | - | 0.7506 | 75.06% |
| CYP1A2 inhibition | - | 0.5529 | 55.29% |
| CYP2C8 inhibition | + | 0.5603 | 56.03% |
| CYP inhibitory promiscuity | + | 0.5443 | 54.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7534 | 75.34% |
| Carcinogenicity (trinary) | Non-required | 0.7294 | 72.94% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.8228 | 82.28% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8352 | 83.52% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5024 | 50.24% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5645 | 56.45% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | III | 0.5333 | 53.33% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.7157 | 71.57% |
| Thyroid receptor binding | + | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.6528 | 65.28% |
| PPAR gamma | + | 0.6807 | 68.07% |
| Honey bee toxicity | - | 0.8188 | 81.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5060 | 50.60% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.81% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.31% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.70% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.52% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.03% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.42% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.74% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.61% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.49% | 92.08% |
| CHEMBL3194 | P02766 | Transthyretin | 86.97% | 90.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.64% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.26% | 100.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.75% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.81% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
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 | 163106272 |
| LOTUS | LTS0090902 |
| wikiData | Q105283782 |