[(1R,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4,5-trimethoxybenzoate
| Internal ID | cba4f559-d37c-4c17-8919-692120e80adb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | [(1R,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | CC(C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C |
| SMILES (Isomeric) | C[C@H]([C@H](C1=CC2=C(C(=C1)OC)OCO2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C |
| InChI | InChI=1S/C23H26O9/c1-12(13(2)24)20(14-7-18(28-5)22-19(8-14)30-11-31-22)32-23(25)15-9-16(26-3)21(29-6)17(10-15)27-4/h7-10,12,20H,11H2,1-6H3/t12-,20+/m0/s1 |
| InChI Key | YCTJYKCWSVOSFW-FKIZINRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1R,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4,5-trimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r-1-7-methoxy-13-benzodioxol-5-yl-2-methyl-3-oxobutyl-345-trimethoxybenzoate.jpg "2D Structure of [(1R,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4,5-trimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6908 | 69.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.8615 | 86.15% |
| P-glycoprotein substrate | - | 0.7727 | 77.27% |
| CYP3A4 substrate | + | 0.5404 | 54.04% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8561 | 85.61% |
| CYP3A4 inhibition | + | 0.7809 | 78.09% |
| CYP2C9 inhibition | + | 0.8826 | 88.26% |
| CYP2C19 inhibition | + | 0.8123 | 81.23% |
| CYP2D6 inhibition | - | 0.6730 | 67.30% |
| CYP1A2 inhibition | - | 0.5103 | 51.03% |
| CYP2C8 inhibition | + | 0.4565 | 45.65% |
| CYP inhibitory promiscuity | + | 0.8088 | 80.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.4383 | 43.83% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.8692 | 86.92% |
| Skin irritation | - | 0.8197 | 81.97% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3791 | 37.91% |
| Micronuclear | + | 0.7474 | 74.74% |
| Hepatotoxicity | - | 0.5184 | 51.84% |
| skin sensitisation | - | 0.6217 | 62.17% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5666 | 56.66% |
| Acute Oral Toxicity (c) | III | 0.5264 | 52.64% |
| Estrogen receptor binding | + | 0.8815 | 88.15% |
| Androgen receptor binding | - | 0.5697 | 56.97% |
| Thyroid receptor binding | + | 0.6198 | 61.98% |
| Glucocorticoid receptor binding | + | 0.7821 | 78.21% |
| Aromatase binding | - | 0.6312 | 63.12% |
| PPAR gamma | + | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.7274 | 72.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5688 | 56.88% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.77% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.00% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.61% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.41% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.13% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.18% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.62% | 94.45% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 84.26% | 95.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.73% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.33% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.91% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.08% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11859073 |
| NPASS | NPC39884 |
| LOTUS | LTS0144599 |
| wikiData | Q105346475 |