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

Details

• Internal ID: 62052b7f-efc7-415b-a776-3c112acfd79b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-11(32)5-14-17(21(18)35)10(31)4-13(40-14)8-1-2-12(9(30)3-8)42-27-25(39)23(37)20(34)16(7-29)43-27/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
• InChI Key: HVGLWBMWGLOBHA-KETMJRJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₆
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.15338487 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: -2.00

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	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.62%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.31%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.93%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.56%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.91%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.69%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.07%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.92%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL3194	P02766	Transthyretin	85.88%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.14%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.63%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.87%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	80.84%	94.45%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.68%	83.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.40%	90.71%

Plants that contains it

• Cerastium arvense

Cross-Links

• PubChem: 102147043
• LOTUS: LTS0065451
• wikiData: Q105034238