2-Hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyl)oxybenzoyl]oxy-6-methylbenzoic acid
| Internal ID | cff7aa92-7488-46e3-810b-cc1be60dce58 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyl)oxybenzoyl]oxy-6-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H26O11/c1-12-7-15(9-17(28)21(12)25(30)31)37-26(32)22-13(2)8-16(10-18(22)29)38-27(33)23-14(3)24(36-6)20(35-5)11-19(23)34-4/h7-11,28-29H,1-6H3,(H,30,31) |
| InChI Key | IXIBXLAOWWBSTB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H26O11 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyl)oxybenzoyl]oxy-6-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/68e764e0-8619-11ee-86fb-bd32c3cc578e.jpg "2D Structure of 2-Hydroxy-4-[2-hydroxy-6-methyl-4-(3,4,6-trimethoxy-2-methylbenzoyl)oxybenzoyl]oxy-6-methylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9159 | 91.59% |
| Caco-2 | - | 0.6452 | 64.52% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7691 | 76.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | - | 0.5745 | 57.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | + | 0.8307 | 83.07% |
| P-glycoprotein substrate | - | 0.8934 | 89.34% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6089 | 60.89% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8570 | 85.70% |
| CYP2C9 inhibition | - | 0.7932 | 79.32% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | + | 0.6462 | 64.62% |
| CYP inhibitory promiscuity | - | 0.7666 | 76.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7608 | 76.08% |
| Carcinogenicity (trinary) | Non-required | 0.6965 | 69.65% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8077 | 80.77% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8053 | 80.53% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | II | 0.4286 | 42.86% |
| Estrogen receptor binding | + | 0.8242 | 82.42% |
| Androgen receptor binding | + | 0.5795 | 57.95% |
| Thyroid receptor binding | + | 0.5640 | 56.40% |
| Glucocorticoid receptor binding | + | 0.8279 | 82.79% |
| Aromatase binding | + | 0.6895 | 68.95% |
| PPAR gamma | + | 0.7106 | 71.06% |
| Honey bee toxicity | - | 0.7951 | 79.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 92.24% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.37% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.07% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.93% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.61% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.31% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.32% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.69% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.22% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.99% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.22% | 94.42% |
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 | 14825944 |
| LOTUS | LTS0012107 |
| wikiData | Q105122187 |