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

Details

• Internal ID: a5370420-23d5-48dc-9899-1118e274db6f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4R,5R,6R)-4,5,6-trihydroxy-3-[(5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)O)O)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@@H]([C@H]([C@@H](O4)O)O)O)OC5C(C([C@@H](C(O5)CO[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C32H38O22/c33-6-14-17(38)20(41)24(45)30(50-14)48-7-15-18(39)21(42)25(46)31(51-15)53-28-22(43)23(44)29(47)54-32(28)52-27-19(40)16-12(37)4-9(34)5-13(16)49-26(27)8-1-2-10(35)11(36)3-8/h1-5,14-15,17-18,20-25,28-39,41-47H,6-7H2/t14?,15?,17-,18-,20+,21?,22-,23-,24?,25?,28-,29-,30-,31?,32?/m1/s1
• InChI Key: XHVVKJBJQQOMEO-IYSVRVFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₂₂
• Molecular Weight: 774.60 g/mol
• Exact Mass: 774.18547284 g/mol
• Topological Polar Surface Area (TPSA): 365.00 Ų
• XlogP: -3.80

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	99.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.64%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.06%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.55%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.40%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	91.08%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.91%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.43%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.69%	99.17%
CHEMBL3194	P02766	Transthyretin	89.54%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.49%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.50%	95.64%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.84%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.67%	96.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.57%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.46%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.88%	83.57%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162817042
• LOTUS: LTS0259278
• wikiData: Q105328324