3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Details

• Internal ID: 97ff969c-e422-4494-a445-6ed65b8f7d50
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[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)C)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11-,12-,13-,19+,21-,22-,23-,24-,26+,27+,28+,29-,30+,31+,32+,35+,36+,37-,38-,39-/m0/s1
• InChI Key: HRPKYCPCIPYAQZ-GNFBCESASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₀O₂₃
• Molecular Weight: 886.80 g/mol
• Exact Mass: 886.27428784 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -3.30

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	99.37%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.23%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.24%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.56%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.63%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	94.29%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.57%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.05%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.36%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.89%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.09%	95.78%
CHEMBL242	Q92731	Estrogen receptor beta	84.68%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.92%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.49%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.11%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.67%	94.80%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.85%	86.92%
CHEMBL3194	P02766	Transthyretin	80.40%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%

Plants that contains it

• Gliricidia sepium
• Styphnolobium japonicum

Cross-Links

• PubChem: 102006884
• LOTUS: LTS0178301
• wikiData: Q105032763