[(1R,2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate
Internal ID | c5d5b745-9137-475e-a824-bfd6b10398f3 |
Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
IUPAC Name | [(1R,2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate |
SMILES (Canonical) | CC(CC1=CC(=C(C=C1)O)OC)C(C)C(C2=CC3=C(C=C2)OCO3)OC(=O)C |
SMILES (Isomeric) | C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)[C@H](C2=CC3=C(C=C2)OCO3)OC(=O)C |
InChI | InChI=1S/C22H26O6/c1-13(9-16-5-7-18(24)20(10-16)25-4)14(2)22(28-15(3)23)17-6-8-19-21(11-17)27-12-26-19/h5-8,10-11,13-14,22,24H,9,12H2,1-4H3/t13-,14+,22-/m1/s1 |
InChI Key | PKUUYHBOLBVMTE-ALLJEULLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H26O6 |
Molecular Weight | 386.40 g/mol |
Exact Mass | 386.17293854 g/mol |
Topological Polar Surface Area (TPSA) | 74.20 Ų |
XlogP | 4.60 |
There are no found synonyms. |
![2D Structure of [(1R,2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate 2D Structure of [(1R,2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s3r-1-13-benzodioxol-5-yl-4-4-hydroxy-3-methoxyphenyl-23-dimethylbutyl-acetate.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 | 99.11% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.38% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.28% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.02% | 85.14% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.93% | 94.80% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.85% | 92.62% |
CHEMBL2535 | P11166 | Glucose transporter | 90.77% | 98.75% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.25% | 85.30% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.99% | 95.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.70% | 99.15% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.78% | 90.00% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 86.76% | 90.20% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.62% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.78% | 89.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.77% | 94.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.75% | 80.96% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.61% | 96.00% |
CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.41% | 93.24% |
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.
To see more specific details click the taxa you are interested in.
Magnolia ovata |
PubChem | 163047977 |
LOTUS | LTS0194480 |
wikiData | Q105210675 |