2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
| Internal ID | e811c4d7-6e58-4121-9f38-33a622310a00 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde |
| SMILES (Canonical) | CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C=O)COC5C(C(C(C(O5)CO)O)O)O)O)C)O)O)(C)C |
| SMILES (Isomeric) | CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C=O)COC5C(C(C(C(O5)CO)O)O)O)O)C)O)O)(C)C |
| InChI | InChI=1S/C29H42O11/c1-13-5-6-20-27(2,3)25(37)18(33)9-28(20,4)29(13)8-15-17(32)7-14(16(10-30)24(15)40-29)12-38-26-23(36)22(35)21(34)19(11-31)39-26/h7,10,13,18-23,25-26,31-37H,5-6,8-9,11-12H2,1-4H3 |
| InChI Key | RBPQAJXLZIGYHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O11 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/9e4d6440-8588-11ee-a9a0-ed5ced53a686.jpg "2D Structure of 2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde")
| 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 | 99.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.14% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.62% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.72% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.11% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.67% | 91.49% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.14% | 95.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.64% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.49% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.71% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.31% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.09% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.80% | 97.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.57% | 94.45% |
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.
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| There are no matching plants. |
| PubChem | 162953666 |
| LOTUS | LTS0181019 |
| wikiData | Q104196444 |