[(2R,3S,4S,5R,6R)-6-[[(3aR,4S,9aR,9bR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
Internal ID | dc7c32e0-925e-4611-b3aa-207d758f21e3 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(3aR,4S,9aR,9bR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
SMILES (Canonical) | CC1=C2CC=C(C2C3C(C(C1)O)C(=C)C(=O)O3)COC4C(C(C(C(O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O |
SMILES (Isomeric) | CC1=C2CC=C([C@@H]2[C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC5=CC=C(C=C5)O)O)O)O |
InChI | InChI=1S/C29H34O11/c1-13-9-19(31)22-14(2)28(36)40-27(22)23-16(5-8-18(13)23)11-38-29-26(35)25(34)24(33)20(39-29)12-37-21(32)10-15-3-6-17(30)7-4-15/h3-7,19-20,22-27,29-31,33-35H,2,8-12H2,1H3/t19-,20+,22+,23-,24+,25-,26+,27-,29+/m0/s1 |
InChI Key | IUMVSFAJKAOULC-WVGLFDRFSA-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 | -0.40 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.83% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.22% | 94.73% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.56% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.93% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.74% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.62% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.63% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.76% | 95.89% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 81.66% | 97.78% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.25% | 95.64% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.11% | 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 lanceolatum |
Lippia integrifolia |
Pellia epiphylla |
Porella swartziana |
PubChem | 101176807 |
LOTUS | LTS0167961 |
wikiData | Q105246866 |