2-Hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
| Internal ID | 688e1f72-960c-449b-9597-633ec98d8967 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2C)OC(=O)C3=C(C(=C(C=C3C)O)OC)OC)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2C)OC(=O)C3=C(C(=C(C=C3C)O)OC)OC)O |
| InChI | InChI=1S/C26H24O11/c1-11-6-14(9-16(27)19(11)24(30)31)36-25(32)20-12(2)7-15(10-17(20)28)37-26(33)21-13(3)8-18(29)22(34-4)23(21)35-5/h6-10,27-29H,1-5H3,(H,30,31) |
| InChI Key | KZBAQNKNDCEFHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H24O11 |
| Molecular Weight | 512.50 g/mol |
| Exact Mass | 512.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f0ac6070-8534-11ee-800e-cd7aef5ee372.jpg "2D Structure of 2-Hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9159 | 91.59% |
| Caco-2 | - | 0.6623 | 66.23% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7691 | 76.91% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | - | 0.5745 | 57.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7865 | 78.65% |
| P-glycoprotein inhibitior | + | 0.7550 | 75.50% |
| P-glycoprotein substrate | - | 0.9450 | 94.50% |
| CYP3A4 substrate | - | 0.5318 | 53.18% |
| 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 | - | 0.6268 | 62.68% |
| 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 | - | 0.7801 | 78.01% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8203 | 82.03% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5535 | 55.35% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7177 | 71.77% |
| Acute Oral Toxicity (c) | II | 0.4286 | 42.86% |
| Estrogen receptor binding | + | 0.8112 | 81.12% |
| Androgen receptor binding | + | 0.5448 | 54.48% |
| Thyroid receptor binding | + | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | + | 0.8182 | 81.82% |
| Aromatase binding | + | 0.6921 | 69.21% |
| PPAR gamma | + | 0.7105 | 71.05% |
| Honey bee toxicity | - | 0.8141 | 81.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 93.34% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.29% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.55% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 90.24% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.68% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.22% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.62% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.31% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.19% | 96.95% |
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 | 14408151 |
| LOTUS | LTS0111338 |
| wikiData | Q105148057 |