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

Details

• Internal ID: 5f310e07-068d-4ba7-bf2b-bf8133ebf6cb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)O)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]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C38H48O26/c1-9-19(43)23(47)27(51)34(56-9)63-38-31(55)26(50)30(54)37(64-38)62-33-22(46)18-13(42)5-11(57-35-28(52)24(48)20(44)16(7-39)60-35)6-15(18)58-32(33)12-3-2-10(41)4-14(12)59-36-29(53)25(49)21(45)17(8-40)61-36/h2-6,9,16-17,19-21,23-31,34-45,47-55H,7-8H2,1H3/t9-,16+,17+,19+,20+,21+,23-,24-,25-,26+,27+,28+,29+,30+,31-,34-,35+,36+,37+,38-/m0/s1
• InChI Key: YSTMTLXPYDADFN-OCTIIIRFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₂₆
• Molecular Weight: 920.80 g/mol
• Exact Mass: 920.24338163 g/mol
• Topological Polar Surface Area (TPSA): 424.00 Ų
• XlogP: -4.80

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
CHEMBL1951	P21397	Monoamine oxidase A	99.82%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.92%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.25%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.27%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.46%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.17%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	91.56%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.14%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.99%	96.09%
CHEMBL3194	P02766	Transthyretin	87.86%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.68%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.37%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	84.67%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.78%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.46%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.86%	86.92%

Plants that contains it

• Prunus cerasus

Cross-Links

• PubChem: 163045405
• LOTUS: LTS0151526
• wikiData: Q105360674