(3R,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one
| Internal ID | 87cc49e0-3c8e-4443-b106-fe85923df290 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | (3R,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one |
| SMILES (Canonical) | CC1(C(C(C2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)O)O)C |
| SMILES (Isomeric) | CC1([C@@H]([C@H](C2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)O)O)C |
| InChI | InChI=1S/C20H24O6/c1-7-19(2,3)13-16-10(8-9-11(21)25-16)15(24-6)12-14(22)18(23)20(4,5)26-17(12)13/h7-9,14,18,22-23H,1H2,2-6H3/t14-,18+/m0/s1 |
| InChI Key | LHJYVIOTFLVGAF-KBXCAEBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3R,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/73723540-8518-11ee-996c-1decf8c671d4.jpg "2D Structure of (3R,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-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 | 97.79% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.79% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.99% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.20% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 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.
| Citrus × aurantium |
| PubChem | 163005036 |
| LOTUS | LTS0083358 |
| wikiData | Q105151811 |