(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]-3-methylbutanoic acid
| Internal ID | 5c7a1d3d-3c0b-4f08-8578-ade7d3d0430a |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H31NO11/c1-13(2)26(28(36)37)31-27(35)23-14(3)8-18(11-20(23)32)41-30(39)25-16(5)9-19(12-22(25)34)42-29(38)24-15(4)7-17(40-6)10-21(24)33/h7-13,26,32-34H,1-6H3,(H,31,35)(H,36,37)/t26-/m1/s1 |
| InChI Key | GLJVEJVUQYULJX-AREMUKBSSA-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) | 189.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]-3-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fbb20fe0-8534-11ee-92a2-430960475526.jpg "2D Structure of (2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]-3-methylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8414 | 84.14% |
| Caco-2 | - | 0.8024 | 80.24% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8741 | 87.41% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7507 | 75.07% |
| P-glycoprotein inhibitior | + | 0.7780 | 77.80% |
| P-glycoprotein substrate | - | 0.7704 | 77.04% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.8249 | 82.49% |
| CYP2C9 inhibition | - | 0.7965 | 79.65% |
| CYP2C19 inhibition | - | 0.9122 | 91.22% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.7533 | 75.33% |
| CYP2C8 inhibition | - | 0.8391 | 83.91% |
| CYP inhibitory promiscuity | - | 0.8658 | 86.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9956 | 99.56% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | - | 0.9157 | 91.57% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3597 | 35.97% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9459 | 94.59% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6782 | 67.82% |
| Acute Oral Toxicity (c) | III | 0.7906 | 79.06% |
| Estrogen receptor binding | + | 0.7305 | 73.05% |
| Androgen receptor binding | + | 0.6870 | 68.70% |
| Thyroid receptor binding | + | 0.5765 | 57.65% |
| Glucocorticoid receptor binding | + | 0.7344 | 73.44% |
| Aromatase binding | + | 0.6238 | 62.38% |
| PPAR gamma | + | 0.7106 | 71.06% |
| Honey bee toxicity | - | 0.8453 | 84.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9532 | 95.32% |
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 | 97.26% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.56% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.10% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.80% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.86% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.74% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.09% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.97% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.43% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.62% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163096579 |
| LOTUS | LTS0254571 |
| wikiData | Q105010986 |