methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate
| Internal ID | 0071a089-8701-43a0-9cb0-16a6b091b467 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate |
| SMILES (Canonical) | CC(C1=CC2(C=CC3C2C(CC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O |
| SMILES (Isomeric) | C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](CC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O |
| InChI | InChI=1S/C22H28O11/c1-9(24)12-7-22(33-20(12)29)6-5-10-11(19(28)30-2)3-4-13(15(10)22)31-21-18(27)17(26)16(25)14(8-23)32-21/h3,5-7,9-10,13-18,21,23-27H,4,8H2,1-2H3/t9-,10+,13+,14+,15+,16+,17-,18+,21+,22+/m0/s1 |
| InChI Key | SWQUJDQGKHRBEP-VUBIUSATSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O11 |
| Molecular Weight | 468.40 g/mol |
| Exact Mass | 468.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cd4d5b90-8550-11ee-b4ae-a9257d50d6a5.jpg "2D Structure of methyl (1R,3aS,7R,7aR)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate")
| 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 | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.13% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.58% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.87% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.60% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.92% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.35% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.60% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.05% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.23% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.18% | 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.
| Plumeria obtusa |
| PubChem | 162935751 |
| LOTUS | LTS0195434 |
| wikiData | Q105262831 |