[(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 4-hydroxy-3-methoxybenzoate
| Internal ID | 2e3e889b-95ee-481e-846b-c13319b7f218 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)O)OC)C(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)O)OC)C(=O)C |
| InChI | InChI=1S/C20H20O7/c1-11(12(2)21)19(13-5-7-16-18(8-13)26-10-25-16)27-20(23)14-4-6-15(22)17(9-14)24-3/h4-9,11,19,22H,10H2,1-3H3/t11-,19-/m1/s1 |
| InChI Key | RDGSTQATNIUZGD-NSPYISDASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s-1-13-benzodioxol-5-yl-2-methyl-3-oxobutyl-4-hydroxy-3-methoxybenzoate.jpg "2D Structure of [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 4-hydroxy-3-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.6172 | 61.72% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7526 | 75.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.8765 | 87.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6634 | 66.34% |
| P-glycoprotein inhibitior | + | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.7646 | 76.46% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | + | 0.6471 | 64.71% |
| CYP2C9 inhibition | + | 0.8619 | 86.19% |
| CYP2C19 inhibition | + | 0.6233 | 62.33% |
| CYP2D6 inhibition | - | 0.7093 | 70.93% |
| CYP1A2 inhibition | - | 0.6865 | 68.65% |
| CYP2C8 inhibition | + | 0.4671 | 46.71% |
| CYP inhibitory promiscuity | + | 0.5521 | 55.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4227 | 42.27% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.8015 | 80.15% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6331 | 63.31% |
| Micronuclear | + | 0.8074 | 80.74% |
| Hepatotoxicity | + | 0.5447 | 54.47% |
| skin sensitisation | - | 0.7112 | 71.12% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5257 | 52.57% |
| Acute Oral Toxicity (c) | III | 0.4174 | 41.74% |
| Estrogen receptor binding | + | 0.8936 | 89.36% |
| Androgen receptor binding | + | 0.6358 | 63.58% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.7949 | 79.49% |
| Aromatase binding | - | 0.6313 | 63.13% |
| PPAR gamma | + | 0.6721 | 67.21% |
| Honey bee toxicity | - | 0.8499 | 84.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6715 | 67.15% |
| Fish aquatic toxicity | + | 0.9659 | 96.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.29% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.01% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.00% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.63% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.39% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.41% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.19% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.09% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.37% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.91% | 80.96% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.51% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.04% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.93% | 93.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.78% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.52% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.93% | 89.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.67% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.23% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49870921 |
| LOTUS | LTS0251567 |
| wikiData | Q105234211 |