3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Internal ID | 4a50509d-8f1a-4951-894c-d9dada0a2bfc |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
InChI | InChI=1S/C33H40O22/c1-8-18(39)25(46)30(55-32-27(48)24(45)21(42)16(7-35)53-32)33(49-8)54-29-22(43)17-11(36)4-10(50-31-26(47)23(44)20(41)15(6-34)52-31)5-14(17)51-28(29)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,30-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20+,21+,23-,24-,25+,26+,27+,30+,31+,32-,33-/m0/s1 |
InChI Key | AGCJXRMKEHRGIH-YBAQHRTESA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H40O22 |
Molecular Weight | 788.70 g/mol |
Exact Mass | 788.20112290 g/mol |
Topological Polar Surface Area (TPSA) | 365.00 Ų |
XlogP | -2.90 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.78% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.74% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.46% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.70% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.36% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.05% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.84% | 86.33% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.69% | 95.64% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.29% | 99.15% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
CHEMBL3194 | P02766 | Transthyretin | 82.28% | 90.71% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.82% | 96.21% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.50% | 86.92% |
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.
Crocus chrysanthus |
PubChem | 101036570 |
LOTUS | LTS0024846 |
wikiData | Q104911702 |