4-[(2,4-Dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
| Internal ID | 8e9f99cf-1902-4c55-ad25-b3eb40979703 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O12/c1-9-6-16(30)15(8-29)24-17(9)28(37)40-25-14(22(33)18(26(34)35)11(3)23(25)39-24)7-13-10(2)19(27(36)38-5)21(32)12(4)20(13)31/h6,8,30-33H,7H2,1-5H3,(H,34,35) |
| InChI Key | BIECHDFOWIXSMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O12 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[(2,4-Dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/152ee570-8559-11ee-81e6-2ffccab32b0c.jpg "2D Structure of 4-[(2,4-Dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9053 | 90.53% |
| Caco-2 | - | 0.7112 | 71.12% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.4475 | 44.75% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | - | 0.5306 | 53.06% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6911 | 69.11% |
| P-glycoprotein inhibitior | + | 0.6329 | 63.29% |
| P-glycoprotein substrate | - | 0.7126 | 71.26% |
| CYP3A4 substrate | + | 0.5884 | 58.84% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8927 | 89.27% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.8777 | 87.77% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.8245 | 82.45% |
| CYP2C8 inhibition | + | 0.7738 | 77.38% |
| CYP inhibitory promiscuity | - | 0.8125 | 81.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6414 | 64.14% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.7361 | 73.61% |
| Skin irritation | - | 0.7744 | 77.44% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6616 | 66.16% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8846 | 88.46% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5052 | 50.52% |
| Acute Oral Toxicity (c) | III | 0.4285 | 42.85% |
| Estrogen receptor binding | + | 0.8590 | 85.90% |
| Androgen receptor binding | + | 0.6688 | 66.88% |
| Thyroid receptor binding | + | 0.5268 | 52.68% |
| Glucocorticoid receptor binding | + | 0.7640 | 76.40% |
| Aromatase binding | + | 0.6686 | 66.86% |
| PPAR gamma | + | 0.6376 | 63.76% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.57% | 95.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.89% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.77% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.64% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.17% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.66% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.32% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.86% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.09% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.90% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.73% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.18% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.64% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.76% | 94.00% |
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 | 21606101 |
| LOTUS | LTS0055537 |
| wikiData | Q104936407 |