(2R)-2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid
| Internal ID | 9fc576b3-3478-4e66-bbd3-701107aeec84 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (2R)-2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H31NO11/c1-14-9-19(11-21(32)24(14)27(33)31-17(4)28(34)35)41-29(36)26-16(3)10-20(13-23(26)40-7)42-30(37)25-15(2)8-18(38-5)12-22(25)39-6/h8-13,17,32H,1-7H3,(H,31,33)(H,34,35)/t17-/m1/s1 |
| InChI Key | WPXATJMWMPFBJS-QGZVFWFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H31NO11 |
| Molecular Weight | 581.60 g/mol |
| Exact Mass | 581.18971080 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5e5405c0-8579-11ee-90e3-c7db3b445662.jpg "2D Structure of (2R)-2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methoxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7755 | 77.55% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8414 | 84.14% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.8913 | 89.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8544 | 85.44% |
| P-glycoprotein inhibitior | + | 0.8184 | 81.84% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | + | 0.5185 | 51.85% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.8284 | 82.84% |
| CYP2C9 inhibition | - | 0.8706 | 87.06% |
| CYP2C19 inhibition | - | 0.9402 | 94.02% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | - | 0.7848 | 78.48% |
| CYP2C8 inhibition | - | 0.7104 | 71.04% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.7075 | 70.75% |
| Eye corrosion | - | 0.9960 | 99.60% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | - | 0.9147 | 91.47% |
| Skin corrosion | - | 0.9763 | 97.63% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6502 | 65.02% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.9534 | 95.34% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7135 | 71.35% |
| Acute Oral Toxicity (c) | III | 0.7990 | 79.90% |
| Estrogen receptor binding | + | 0.7271 | 72.71% |
| Androgen receptor binding | + | 0.5530 | 55.30% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.7520 | 75.20% |
| Aromatase binding | + | 0.6549 | 65.49% |
| PPAR gamma | + | 0.7233 | 72.33% |
| Honey bee toxicity | - | 0.7696 | 76.96% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9269 | 92.69% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.88% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.23% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.56% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.89% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.01% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.95% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.93% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.78% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.86% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.67% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.36% | 81.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.01% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 93472765 |
| LOTUS | LTS0164516 |
| wikiData | Q105310240 |