2-[3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 21daae6d-76ac-4689-aace-6dcaa2faa2d9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-[3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14-,17-,18+,20+,21+,22-,23-,26+,27+/m1/s1
• InChI Key: FEWRYXXFMHQZRI-QTLLKWENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₈
• Molecular Weight: 642.50 g/mol
• Exact Mass: 642.14321410 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -1.80

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	99.42%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.79%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.18%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.40%	95.64%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL3194	P02766	Transthyretin	92.09%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.91%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.00%	94.73%
CHEMBL2424	Q04760	Glyoxalase I	88.99%	91.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.03%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.77%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.10%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.44%	95.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.59%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.39%	97.09%

Plants that contains it

• Rhododendron irroratum

Cross-Links

• PubChem: 162924326
• LOTUS: LTS0076672
• wikiData: Q104994250