2-Hydroxy-3-((2-hydroxy-4-methoxy-6-propylbenzoyl)oxy)-4-methoxy-6-pentylbenzoic acid
| Internal ID | db9402eb-308d-414d-9cc1-094a3b7681bf |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-pentylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O8/c1-5-7-8-10-15-12-18(31-4)22(21(26)20(15)23(27)28)32-24(29)19-14(9-6-2)11-16(30-3)13-17(19)25/h11-13,25-26H,5-10H2,1-4H3,(H,27,28) |
| InChI Key | WATNDISBDDAASP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| CHEMBL4636715 |
| DTXSID101127707 |
| 2-Hydroxy-3-[(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy]-4-methoxy-6-pentylbenzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8977 | 89.77% |
| Caco-2 | + | 0.6644 | 66.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8426 | 84.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | - | 0.2780 | 27.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8446 | 84.46% |
| P-glycoprotein inhibitior | + | 0.6725 | 67.25% |
| P-glycoprotein substrate | - | 0.6520 | 65.20% |
| CYP3A4 substrate | + | 0.5544 | 55.44% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.5909 | 59.09% |
| CYP2C9 inhibition | + | 0.5497 | 54.97% |
| CYP2C19 inhibition | - | 0.5438 | 54.38% |
| CYP2D6 inhibition | - | 0.7493 | 74.93% |
| CYP1A2 inhibition | - | 0.5400 | 54.00% |
| CYP2C8 inhibition | + | 0.8665 | 86.65% |
| CYP inhibitory promiscuity | - | 0.6084 | 60.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.7197 | 71.97% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7719 | 77.19% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4784 | 47.84% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5338 | 53.38% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4626 | 46.26% |
| Acute Oral Toxicity (c) | III | 0.4855 | 48.55% |
| Estrogen receptor binding | + | 0.7423 | 74.23% |
| Androgen receptor binding | + | 0.5810 | 58.10% |
| Thyroid receptor binding | - | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | + | 0.7605 | 76.05% |
| Aromatase binding | + | 0.6156 | 61.56% |
| PPAR gamma | + | 0.7197 | 71.97% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5140 | 51.40% |
| 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 | 96.71% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.79% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.38% | 95.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.96% | 92.08% |
| CHEMBL3194 | P02766 | Transthyretin | 88.74% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.22% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.46% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.94% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.88% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.11% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.65% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.64% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.36% | 94.45% |
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 | 12310485 |
| LOTUS | LTS0029363 |
| wikiData | Q105300469 |