3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
Internal ID | de23ce4c-7545-4586-9dc0-9e588e260bb7 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CCC(C)(C)O)C5=CC=C(C=C5)OC)C)O)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]([C@@H](O[C@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CCC(C)(C)O)C5=CC=C(C=C5)OC)C)O)O)O)O)O |
InChI | InChI=1S/C33H42O15/c1-13-21(36)24(39)26(41)31(44-13)48-30-25(40)22(37)14(2)45-32(30)47-29-23(38)20-19(35)12-18(34)17(10-11-33(3,4)42)28(20)46-27(29)15-6-8-16(43-5)9-7-15/h6-9,12-14,21-22,24-26,30-32,34-37,39-42H,10-11H2,1-5H3/t13-,14-,21-,22-,24+,25+,26-,30-,31-,32-/m0/s1 |
InChI Key | BVEUNAOFYLSYJU-LBQQJBOQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H42O15 |
Molecular Weight | 678.70 g/mol |
Exact Mass | 678.25237063 g/mol |
Topological Polar Surface Area (TPSA) | 234.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
![2D Structure of 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one 2D Structure of 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/722a8190-855b-11ee-8f59-274144ac21ee.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 | 99.80% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.29% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.21% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.35% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.35% | 91.49% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.75% | 94.73% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.27% | 99.15% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.86% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.80% | 86.92% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.17% | 85.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.12% | 90.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.52% | 96.09% |
CHEMBL1907 | P15144 | Aminopeptidase N | 84.14% | 93.31% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.98% | 96.77% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.61% | 92.62% |
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.
Epimedium wushanense |
PubChem | 163033167 |
LOTUS | LTS0203524 |
wikiData | Q104946485 |