2-Hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
| Internal ID | 501ffd33-ee6a-49e2-95d1-a8751826cd37 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O8/c1-4-5-6-7-8-9-17(26)11-16-12-18(32-3)13-21(28)23(16)25(31)33-19-10-15(2)22(24(29)30)20(27)14-19/h10,12-14,27-28H,4-9,11H2,1-3H3,(H,29,30) |
| InChI Key | JUIOTWRVPCTDBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O8 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-4-2-hydroxy-4-methoxy-6-2-oxononylbenzoyloxy-6-methylbenzoic-acid.jpg "2D Structure of 2-Hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9444 | 94.44% |
| Caco-2 | - | 0.5848 | 58.48% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | - | 0.2228 | 22.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein inhibitior | + | 0.7395 | 73.95% |
| P-glycoprotein substrate | - | 0.7183 | 71.83% |
| CYP3A4 substrate | + | 0.5303 | 53.03% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | + | 0.6784 | 67.84% |
| CYP2C9 inhibition | - | 0.6292 | 62.92% |
| CYP2C19 inhibition | - | 0.5103 | 51.03% |
| CYP2D6 inhibition | - | 0.7902 | 79.02% |
| CYP1A2 inhibition | + | 0.5124 | 51.24% |
| CYP2C8 inhibition | + | 0.7613 | 76.13% |
| CYP inhibitory promiscuity | - | 0.6771 | 67.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7934 | 79.34% |
| Carcinogenicity (trinary) | Non-required | 0.7710 | 77.10% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8220 | 82.20% |
| Skin irritation | - | 0.8332 | 83.32% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.8037 | 80.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7326 | 73.26% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5410 | 54.10% |
| skin sensitisation | - | 0.9075 | 90.75% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5244 | 52.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4522 | 45.22% |
| Acute Oral Toxicity (c) | II | 0.3913 | 39.13% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | + | 0.5760 | 57.60% |
| PPAR gamma | + | 0.7438 | 74.38% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6910 | 69.10% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.31% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.95% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.44% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.56% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.92% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.70% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.25% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.71% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.59% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.43% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.36% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 81.63% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.46% | 97.29% |
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 | 163039577 |
| LOTUS | LTS0104684 |
| wikiData | Q105135250 |