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

Details

• Internal ID: 91021cf4-1ea6-48c6-b3ef-795dde42ccf9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)OC6C(C(C(C(O6)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)C5=CC(=C(C=C5)OC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-16(47-3)14(36)6-12/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34-/m0/s1
• InChI Key: CAZMRQARTVXBEY-QDYYQVSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₂₀
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.22694372 g/mol
• Topological Polar Surface Area (TPSA): 313.00 Ų
• XlogP: -2.10

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	98.83%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.84%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.43%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.16%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.04%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.44%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.48%	94.73%
CHEMBL3194	P02766	Transthyretin	88.28%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.09%	95.78%
CHEMBL1937	Q92769	Histone deacetylase 2	85.93%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.83%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.40%	97.36%
CHEMBL4208	P20618	Proteasome component C5	82.67%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.76%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.56%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.14%	95.89%

Plants that contains it

• Calendula officinalis

Cross-Links

• PubChem: 101105714
• LOTUS: LTS0006025
• wikiData: Q104952118