[(2R,3R,4S,5R,6R)-2-[[(3aS,5R,9aR,9bS)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(4-hydroxyphenyl)acetate
Internal ID | 8648d708-e819-48a3-a094-457a22afce79 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | [(2R,3R,4S,5R,6R)-2-[[(3aS,5R,9aR,9bS)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(4-hydroxyphenyl)acetate |
SMILES (Canonical) | CC1=C2CC=C(C2C3C(CC1O)C(=C)C(=O)O3)COC4C(C(C(C(O4)CO)O)OC(=O)CC5=CC=C(C=C5)O)O |
SMILES (Isomeric) | CC1=C2CC=C([C@@H]2[C@@H]3[C@@H](C[C@H]1O)C(=C)C(=O)O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)CC5=CC=C(C=C5)O)O |
InChI | InChI=1S/C29H34O11/c1-13-18-8-5-16(23(18)26-19(10-20(13)32)14(2)28(36)40-26)12-37-29-25(35)27(24(34)21(11-30)38-29)39-22(33)9-15-3-6-17(31)7-4-15/h3-7,19-21,23-27,29-32,34-35H,2,8-12H2,1H3/t19-,20+,21+,23-,24+,25+,26-,27-,29+/m0/s1 |
InChI Key | KFDOCCBDCCRFBI-RVERRMCWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H34O11 |
Molecular Weight | 558.60 g/mol |
Exact Mass | 558.21011190 g/mol |
Topological Polar Surface Area (TPSA) | 172.00 Ų |
XlogP | 0.00 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-2-[[(3aS,5R,9aR,9bS)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(4-hydroxyphenyl)acetate 2D Structure of [(2R,3R,4S,5R,6R)-2-[[(3aS,5R,9aR,9bS)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/81440710-808f-11ee-8424-896d1d87cb3f.jpg)
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 | 97.72% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.23% | 94.73% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.31% | 90.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.40% | 97.79% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.06% | 94.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.91% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.92% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.73% | 85.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.56% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.52% | 97.36% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 83.93% | 91.49% |
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 denticulatum subsp. denticulatum |
PubChem | 21636103 |
LOTUS | LTS0174207 |
wikiData | Q105140326 |