(2S)-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
| Internal ID | 7122ba37-191a-4690-9ea4-f1412b5e13d7 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | (2S)-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C(CO)O)O |
| SMILES (Isomeric) | CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)[C@@H](CO)O)O |
| InChI | InChI=1S/C19H24O6/c1-18(2,15(21)9-20)12-6-10-5-11-7-16(19(3,4)23)24-13(11)8-14(10)25-17(12)22/h5-6,8,15-16,20-21,23H,7,9H2,1-4H3/t15-,16+/m1/s1 |
| InChI Key | YDHWYNJNVVWLTG-CVEARBPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (2S)-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/11a7e790-876d-11ee-a5b9-df85c480ebda.jpg "2D Structure of (2S)-6-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.38% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.85% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.75% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.00% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.56% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.88% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.58% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.29% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.11% | 92.62% |
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.
| Clausena anisata |
| PubChem | 162998313 |
| LOTUS | LTS0130522 |
| wikiData | Q105346760 |