2-Hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-6-(2-oxoheptyl)benzoic acid
| Internal ID | 80c64af1-6968-4c49-af7e-09ab1b5afca4 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-6-(2-oxoheptyl)benzoic acid |
| SMILES (Canonical) | CCCCCC(=O)CC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CC(=O)CCCCC |
| SMILES (Isomeric) | CCCCCC(=O)CC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CC(=O)CCCCC |
| InChI | InChI=1S/C29H36O9/c1-4-6-8-10-20(30)12-18-15-23(17-24(32)26(18)28(34)35)38-29(36)27-19(13-21(31)11-9-7-5-2)14-22(37-3)16-25(27)33/h14-17,32-33H,4-13H2,1-3H3,(H,34,35) |
| InChI Key | ZYBMBXGISAHLBW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| Microphyllinsaure |
| DTXSID601122564 |
| 2-Hydroxy-4-[[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy]-6-(2-oxoheptyl)benzoic acid |
![2D Structure of 2-Hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-6-(2-oxoheptyl)benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-4-2-hydroxy-4-methoxy-6-2-oxoheptylbenzoyloxy-6-2-oxoheptylbenzoic-acid.jpg "2D Structure of 2-Hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoyl]oxy-6-(2-oxoheptyl)benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9444 | 94.44% |
| Caco-2 | - | 0.7070 | 70.70% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | - | 0.2228 | 22.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8773 | 87.73% |
| P-glycoprotein inhibitior | + | 0.8251 | 82.51% |
| P-glycoprotein substrate | - | 0.7508 | 75.08% |
| CYP3A4 substrate | - | 0.5243 | 52.43% |
| 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 | + | 0.7067 | 70.67% |
| 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 | - | 0.7708 | 77.08% |
| Skin irritation | - | 0.8332 | 83.32% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8275 | 82.75% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9075 | 90.75% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5244 | 52.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5821 | 58.21% |
| Acute Oral Toxicity (c) | II | 0.3913 | 39.13% |
| Estrogen receptor binding | + | 0.6860 | 68.60% |
| Androgen receptor binding | + | 0.7185 | 71.85% |
| Thyroid receptor binding | - | 0.5564 | 55.64% |
| Glucocorticoid receptor binding | + | 0.7018 | 70.18% |
| Aromatase binding | - | 0.4829 | 48.29% |
| PPAR gamma | + | 0.6648 | 66.48% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5660 | 56.60% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.30% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.21% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.83% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.05% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.56% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.74% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.72% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.61% | 93.31% |
| CHEMBL3194 | P02766 | Transthyretin | 81.24% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11005925 |
| LOTUS | LTS0177741 |
| wikiData | Q105385981 |