3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-7-[(2S,3S,4R,5S)-5-[(1R)-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Details

• Internal ID: 0d086fd4-7633-4646-847c-eb9451e7ab0c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-7-[(2S,3S,4R,5S)-5-[(1R)-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC(C1C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)C4C(C(C(O4)C(C)OC5C(C(C(O5)C(C)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O
• SMILES (Isomeric): C[C@@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)[C@H]4[C@H]([C@H]([C@H](O4)[C@@H](C)O[C@H]5[C@H]([C@H]([C@H](O5)[C@H](C)O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O
• InChI: InChI=1S/C33H40O17/c1-10(34)26-22(41)24(43)32(48-26)45-12(3)28-20(39)21(40)29(47-28)14-8-16(37)18-17(9-14)46-30(13-4-6-15(36)7-5-13)31(19(18)38)50-33-25(44)23(42)27(49-33)11(2)35/h4-12,20-29,32-37,39-44H,1-3H3/t10-,11-,12+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,32+,33+/m0/s1
• InChI Key: BRVZZNMAPDHDTF-JCXBLXGPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₇
• Molecular Weight: 708.70 g/mol
• Exact Mass: 708.22654980 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: -0.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.54%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.10%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.71%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.20%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	93.91%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.66%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.47%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.37%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.93%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.66%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.74%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.68%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.59%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.48%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.86%	93.10%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.31%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%

Plants that contains it

• Macroptilium atropurpureum

Cross-Links

• PubChem: 162962254
• LOTUS: LTS0266449
• wikiData: Q104945047