4-[2,4-Dimethoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-pentylbenzoic acid
| Internal ID | 41de8243-2b78-42f1-830d-405e989ef75f |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[2,4-dimethoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-pentylbenzoic acid |
| SMILES (Canonical) | CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2OC)OC)CC(=O)CCCCC)OC)C(=O)O |
| SMILES (Isomeric) | CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2OC)OC)CC(=O)CCCCC)OC)C(=O)O |
| InChI | InChI=1S/C29H38O8/c1-6-8-10-12-19-15-23(18-24(35-4)26(19)28(31)32)37-29(33)27-20(14-21(30)13-11-9-7-2)16-22(34-3)17-25(27)36-5/h15-18H,6-14H2,1-5H3,(H,31,32) |
| InChI Key | FOJVABKBASAMHF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 4-[2,4-Dimethoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-pentylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-24-dimethoxy-6-2-oxoheptylbenzoyloxy-2-methoxy-6-pentylbenzoic-acid.jpg "2D Structure of 4-[2,4-Dimethoxy-6-(2-oxoheptyl)benzoyl]oxy-2-methoxy-6-pentylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.5425 | 54.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8932 | 89.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.8537 | 85.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9621 | 96.21% |
| P-glycoprotein inhibitior | + | 0.8807 | 88.07% |
| P-glycoprotein substrate | - | 0.5558 | 55.58% |
| CYP3A4 substrate | + | 0.5339 | 53.39% |
| CYP2C9 substrate | + | 0.6243 | 62.43% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.5973 | 59.73% |
| CYP2C9 inhibition | - | 0.7092 | 70.92% |
| CYP2C19 inhibition | + | 0.5510 | 55.10% |
| CYP2D6 inhibition | - | 0.8548 | 85.48% |
| CYP1A2 inhibition | + | 0.5381 | 53.81% |
| CYP2C8 inhibition | + | 0.7962 | 79.62% |
| CYP inhibitory promiscuity | - | 0.7680 | 76.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7254 | 72.54% |
| Carcinogenicity (trinary) | Non-required | 0.7172 | 71.72% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8493 | 84.93% |
| Skin irritation | - | 0.8471 | 84.71% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7732 | 77.32% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6699 | 66.99% |
| skin sensitisation | - | 0.9458 | 94.58% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5200 | 52.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6048 | 60.48% |
| Acute Oral Toxicity (c) | III | 0.4162 | 41.62% |
| Estrogen receptor binding | + | 0.7109 | 71.09% |
| Androgen receptor binding | + | 0.5943 | 59.43% |
| Thyroid receptor binding | + | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.7912 | 79.12% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | + | 0.5486 | 54.86% |
| Honey bee toxicity | - | 0.8768 | 87.68% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5360 | 53.60% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.24% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.36% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.14% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 91.85% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.67% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.82% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.61% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.51% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.16% | 93.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.32% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.87% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.13% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.38% | 90.00% |
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 | 162901075 |
| LOTUS | LTS0238305 |
| wikiData | Q104998815 |