3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside
Internal ID | 28383141-7190-4c3e-8d01-6d6783bfc013 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | (3S)-3-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-8-hydroxy-3,4-dihydroisochromen-1-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=CC=C(C=C3)C4CC5=C(C(=CC=C5)O)C(=O)O4)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC=C(C=C3)[C@@H]4CC5=C(C(=CC=C5)O)C(=O)O4)CO)O)O)O)O |
InChI | InChI=1S/C27H32O13/c1-11-19(30)21(32)22(33)26(36-11)40-24-20(31)17(10-28)39-27(23(24)34)37-14-7-5-12(6-8-14)16-9-13-3-2-4-15(29)18(13)25(35)38-16/h2-8,11,16-17,19-24,26-34H,9-10H2,1H3/t11-,16-,17+,19-,20+,21+,22+,23+,24-,26-,27+/m0/s1 |
InChI Key | KAWWUODRABPWGU-YNZOJGRDSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C27H32O13 |
Molecular Weight | 564.50 g/mol |
Exact Mass | 564.18429107 g/mol |
Topological Polar Surface Area (TPSA) | 205.00 Ų |
XlogP | 0.30 |
3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside |
CHEMBL1813258 |
Q27136616 |
4-[(3S)-8-Hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]phenyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
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 | 98.95% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.81% | 91.49% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.70% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.15% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.42% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.06% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.40% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.02% | 99.23% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.40% | 97.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.88% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.65% | 95.93% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.21% | 99.17% |
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.
Scorzonera psychrophila |
PubChem | 53359350 |
LOTUS | LTS0028338 |
wikiData | Q27136616 |