[(2R,3R,4S,5S,6R)-2-[[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate
| Internal ID | a150b9cd-bcaa-4cff-bc1d-4b1ca207e0fc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(2R,3R,4S,5S,6R)-2-[[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate |
| SMILES (Canonical) | CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)COC4C(C(C(C(O4)CO)O)O)OC(=O)CC5=CC=C(C=C5)O |
| SMILES (Isomeric) | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)CC5=CC=C(C=C5)O |
| InChI | InChI=1S/C29H32O12/c1-12-7-17(32)22-13(2)28(37)41-26(22)23-15(9-18(33)21(12)23)11-38-29-27(25(36)24(35)19(10-30)39-29)40-20(34)8-14-3-5-16(31)6-4-14/h3-6,9,17,19,22-27,29-32,35-36H,2,7-8,10-11H2,1H3/t17-,19+,22+,23-,24+,25-,26-,27+,29+/m0/s1 |
| InChI Key | GSKKHLHJNLCXIS-ZHLRKNNDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O12 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-2-[[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7c692770-8553-11ee-9a1c-0bfdf2e99a29.jpg "2D Structure of [(2R,3R,4S,5S,6R)-2-[[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(4-hydroxyphenyl)acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.83% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.28% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.47% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.71% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.96% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.93% | 97.36% |
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.
| Crepidiastrum keiskeanum |
| PubChem | 162968035 |
| LOTUS | LTS0068555 |
| wikiData | Q105017236 |