[3-Methoxy-5-(2-oxoheptyl)-4-phenylmethoxycarbonylphenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate
| Internal ID | d784804e-12e6-42f0-a44c-cd5e4a37b817 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [3-methoxy-5-(2-oxoheptyl)-4-phenylmethoxycarbonylphenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44O9/c1-5-7-10-16-28(38)18-26-20-30(43-3)22-32(40)34(26)37(42)46-31-21-27(19-29(39)17-11-8-6-2)35(33(23-31)44-4)36(41)45-24-25-14-12-9-13-15-25/h9,12-15,20-23,40H,5-8,10-11,16-19,24H2,1-4H3 |
| InChI Key | PQBJHOKYGIZPON-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H44O9 |
| Molecular Weight | 632.70 g/mol |
| Exact Mass | 632.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.37 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [3-Methoxy-5-(2-oxoheptyl)-4-phenylmethoxycarbonylphenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ece4c550-8604-11ee-bb51-7508f803903d.jpg "2D Structure of [3-Methoxy-5-(2-oxoheptyl)-4-phenylmethoxycarbonylphenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.7967 | 79.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9363 | 93.63% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8980 | 89.80% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9913 | 99.13% |
| P-glycoprotein inhibitior | + | 0.9231 | 92.31% |
| P-glycoprotein substrate | - | 0.5105 | 51.05% |
| CYP3A4 substrate | + | 0.5998 | 59.98% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | + | 0.5505 | 55.05% |
| CYP2C9 inhibition | - | 0.5837 | 58.37% |
| CYP2C19 inhibition | + | 0.6607 | 66.07% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | + | 0.7086 | 70.86% |
| CYP2C8 inhibition | + | 0.9087 | 90.87% |
| CYP inhibitory promiscuity | - | 0.7119 | 71.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7543 | 75.43% |
| Carcinogenicity (trinary) | Non-required | 0.6850 | 68.50% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.8788 | 87.88% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9000 | 90.00% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.9347 | 93.47% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5756 | 57.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5775 | 57.75% |
| Acute Oral Toxicity (c) | III | 0.4648 | 46.48% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.7773 | 77.73% |
| Thyroid receptor binding | - | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | + | 0.7545 | 75.45% |
| Aromatase binding | - | 0.5923 | 59.23% |
| PPAR gamma | + | 0.5899 | 58.99% |
| Honey bee toxicity | - | 0.8159 | 81.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6650 | 66.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.77% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.73% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.38% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.01% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.20% | 92.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.97% | 91.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.94% | 95.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.46% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.33% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.93% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.39% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163027565 |
| LOTUS | LTS0070888 |
| wikiData | Q105213142 |