3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-8-(3-methylbut-2-enyl)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Details

• Internal ID: ca33f4fd-d12b-4ade-b736-8c28c54f997a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-8-(3-methylbut-2-enyl)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=CC=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=CC=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C38H48O19/c1-14(2)9-10-17-19(52-37-29(48)26(45)23(42)20(12-39)53-37)11-18(41)22-25(44)35(33(55-34(17)22)16-7-5-4-6-8-16)57-36-31(50)28(47)32(15(3)51-36)56-38-30(49)27(46)24(43)21(13-40)54-38/h4-9,11,15,20-21,23-24,26-32,36-43,45-50H,10,12-13H2,1-3H3/t15-,20-,21-,23-,24-,26+,27+,28-,29-,30-,31+,32-,36+,37-,38+/m1/s1
• InChI Key: KNXXJKYMMAWKEF-CBLHNZFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₁₉
• Molecular Weight: 808.80 g/mol
• Exact Mass: 808.27897930 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 0.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	99.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.02%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.03%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.97%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.90%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.77%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.46%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.22%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.69%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.54%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.29%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.37%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.91%	99.15%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.01%	95.83%

Plants that contains it

• Epimedium wushanense

Cross-Links

• PubChem: 162986984
• LOTUS: LTS0133304
• wikiData: Q105143659