2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(4-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropyl]-5-(3-methylbut-2-enyl)phenyl]propan-1-one
| Internal ID | d4762519-58d9-47f5-8fd4-8bfff49baa68 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(4-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropyl]-5-(3-methylbut-2-enyl)phenyl]propan-1-one |
| SMILES (Canonical) | CC(C)C(C1=C(C=C2C(=C1O)OCO2)OC)C3=C(C(=C(C(=C3O)CC=C(C)C)O)C(=O)C(C)C)O |
| SMILES (Isomeric) | CC(C)[C@@H](C1=C(C=C2C(=C1O)OCO2)OC)C3=C(C(=C(C(=C3O)CC=C(C)C)O)C(=O)C(C)C)O |
| InChI | InChI=1S/C27H34O8/c1-12(2)8-9-15-23(29)20(25(31)21(24(15)30)22(28)14(5)6)18(13(3)4)19-16(33-7)10-17-27(26(19)32)35-11-34-17/h8,10,13-14,18,29-32H,9,11H2,1-7H3/t18-/m0/s1 |
| InChI Key | MGLLMVYSUSEYQC-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(4-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropyl]-5-(3-methylbut-2-enyl)phenyl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/ace831a0-8569-11ee-87f3-5bea312fe7d9.jpg "2D Structure of 2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(4-hydroxy-6-methoxy-1,3-benzodioxol-5-yl)-2-methylpropyl]-5-(3-methylbut-2-enyl)phenyl]propan-1-one")
| 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 | 99.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.37% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.14% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.42% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.29% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.75% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.16% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.19% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.37% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.98% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
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.
| Helichrysum nudifolium |
| PubChem | 162914172 |
| LOTUS | LTS0125644 |
| wikiData | Q105163399 |