(3R,4R)-2,2-dimethyl-3-(3-methylbutanoyl)-4-[(E)-2-methylbut-2-enoyl]-3,4-dihydropyrano[3,2-g]chromen-8-one
| Internal ID | 5f673d83-8022-4fc8-bcd2-90f7a1155ead |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | (3R,4R)-2,2-dimethyl-3-(3-methylbutanoyl)-4-[(E)-2-methylbut-2-enoyl]-3,4-dihydropyrano[3,2-g]chromen-8-one |
| SMILES (Canonical) | CC=C(C)C(=O)C1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)C(=O)CC(C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)[C@@H]1[C@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)C(=O)CC(C)C |
| InChI | InChI=1S/C24H28O5/c1-7-14(4)23(27)21-16-11-15-8-9-20(26)28-18(15)12-19(16)29-24(5,6)22(21)17(25)10-13(2)3/h7-9,11-13,21-22H,10H2,1-6H3/b14-7+/t21-,22+/m0/s1 |
| InChI Key | PLYNNHYAFLIKKZ-OTRDLXLWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O5 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (3R,4R)-2,2-dimethyl-3-(3-methylbutanoyl)-4-[(E)-2-methylbut-2-enoyl]-3,4-dihydropyrano[3,2-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/9ba6fa70-861c-11ee-bc8f-b7003e886893.jpg "2D Structure of (3R,4R)-2,2-dimethyl-3-(3-methylbutanoyl)-4-[(E)-2-methylbut-2-enoyl]-3,4-dihydropyrano[3,2-g]chromen-8-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 | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.77% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.76% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.61% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.94% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.32% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.29% | 85.00% |
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.
To see more specific details click the taxa you are interested in.
| Angelica decursiva |
| PubChem | 163185712 |
| LOTUS | LTS0108724 |
| wikiData | Q105211312 |