3-Hydroxy-2,5-dimethylphenyl 3-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-6-hydroxy-2,4-dimethylbenzoate
| Internal ID | 334a0e4e-9dd7-45a4-997c-61b66b58eb69 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-hydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)carbonyl-2,6-dimethylphenyl] 2,4-dihydroxy-3,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H26O8/c1-11-7-17(27)14(4)20(8-11)33-26(32)22-16(6)24(13(3)10-19(22)29)34-25(31)21-12(2)9-18(28)15(5)23(21)30/h7-10,27-30H,1-6H3 |
| InChI Key | QNSNYBUBVBBLMB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H26O8 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2,5-dimethylphenyl 3-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-6-hydroxy-2,4-dimethylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/20183d90-8654-11ee-9e83-179ee0f4de44.jpg "2D Structure of 3-Hydroxy-2,5-dimethylphenyl 3-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-6-hydroxy-2,4-dimethylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.5321 | 53.21% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6054 | 60.54% |
| P-glycoprotein inhibitior | + | 0.6002 | 60.02% |
| P-glycoprotein substrate | - | 0.9165 | 91.65% |
| CYP3A4 substrate | + | 0.5164 | 51.64% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.7914 | 79.14% |
| CYP2C9 inhibition | - | 0.5787 | 57.87% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.6210 | 62.10% |
| CYP2C8 inhibition | + | 0.4673 | 46.73% |
| CYP inhibitory promiscuity | - | 0.6703 | 67.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7356 | 73.56% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.6269 | 62.69% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8175 | 81.75% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7004 | 70.04% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.8713 | 87.13% |
| Androgen receptor binding | + | 0.6652 | 66.52% |
| Thyroid receptor binding | + | 0.5527 | 55.27% |
| Glucocorticoid receptor binding | + | 0.7045 | 70.45% |
| Aromatase binding | + | 0.6138 | 61.38% |
| PPAR gamma | + | 0.5887 | 58.87% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.36% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.25% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.57% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 85.39% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.01% | 93.65% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.64% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.15% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.86% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.93% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.88% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.81% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.67% | 97.21% |
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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| PubChem | 53327802 |
| LOTUS | LTS0013820 |
| wikiData | Q105224636 |