(2R,3S,3aR,5R)-2-(1,3-benzodioxol-5-ylmethoxy)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
| Internal ID | ee4a28a3-3082-4f73-b869-60cbf9ee1af9 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2R,3S,3aR,5R)-2-(1,3-benzodioxol-5-ylmethoxy)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O6/c1-4-7-21-10-18(23-3)15(22)9-19(21)27-20(13(21)2)24-11-14-5-6-16-17(8-14)26-12-25-16/h4-6,8-9,13,18,20H,1,7,10-12H2,2-3H3/t13-,18-,20-,21-/m1/s1 |
| InChI Key | NFNHWTGOFDUITA-SRXWUYEGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.78% | 89.76% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.18% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.94% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.42% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.13% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.46% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.27% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.16% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.34% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.93% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.83% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.28% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.97% | 86.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.93% | 99.17% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.41% | 97.78% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.07% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.60% | 89.50% |
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.
| Urbanodendron verrucosum |
| PubChem | 162971141 |
| LOTUS | LTS0123874 |
| wikiData | Q105178570 |