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

Details

• Internal ID: ba75ff72-7bdb-4a8f-b9f3-98dd24de025c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O
• InChI: InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(48-10)50-13-7-15(37)19-17(8-13)51-29(12-4-5-14(36)16(6-12)47-3)30(23(19)41)53-34-31(26(44)21(39)11(2)49-34)54-33-28(46)25(43)22(40)18(9-35)52-33/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: MCPOCJDUBGVQPQ-AKKJCVJKSA-N
• Popularity: 1 reference 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: -1.70

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	99.36%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.66%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.04%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.22%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.78%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.52%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.82%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.17%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.26%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.96%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	88.31%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.84%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.01%	95.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.37%	96.21%
CHEMBL4208	P20618	Proteasome component C5	82.80%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.11%	97.09%
CHEMBL3194	P02766	Transthyretin	81.60%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.52%	95.89%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 162977582
• LOTUS: LTS0129905
• wikiData: Q105161363