[3-Hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | ee058f3c-fa19-43e8-8bf0-05d23f0a8cc0 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)O)O)O)O |
| InChI | InChI=1S/C25H22O10/c1-11-5-14(26)8-17(27)21(11)24(31)34-16-7-13(3)22(19(29)10-16)25(32)35-15-6-12(2)20(18(28)9-15)23(30)33-4/h5-10,26-29H,1-4H3 |
| InChI Key | OFJNYUNWWLLTKC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H22O10 |
| Molecular Weight | 482.40 g/mol |
| Exact Mass | 482.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9d285bd0-838b-11ee-b813-cd54fc3816b1.jpg "2D Structure of [3-Hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.6225 | 62.25% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5635 | 56.35% |
| P-glycoprotein inhibitior | + | 0.7103 | 71.03% |
| P-glycoprotein substrate | - | 0.9330 | 93.30% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.7343 | 73.43% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | - | 0.6182 | 61.82% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.7432 | 74.32% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9035 | 90.35% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6120 | 61.20% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8686 | 86.86% |
| Androgen receptor binding | + | 0.5846 | 58.46% |
| Thyroid receptor binding | + | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | + | 0.7733 | 77.33% |
| Aromatase binding | + | 0.6573 | 65.73% |
| PPAR gamma | + | 0.7876 | 78.76% |
| Honey bee toxicity | - | 0.7241 | 72.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 96.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.13% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.41% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.35% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.98% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.65% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.34% | 93.65% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.27% | 91.07% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 82.33% | 95.70% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.32% | 98.75% |
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 | 10096758 |
| LOTUS | LTS0215401 |
| wikiData | Q105191125 |