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

Details

• Internal ID: 2ad6cc33-5b26-428e-9693-72c04126384e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OC)O)O)OC)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OC)O)O)OC)CO)O)O)O)O)O
• InChI: InChI=1S/C30H36O17/c1-10-18(33)22(37)24(39)29(43-10)47-28-23(38)19(34)16(9-31)46-30(28)45-15-8-14-17(20(35)26(15)41-3)21(36)27(42-4)25(44-14)11-5-6-13(40-2)12(32)7-11/h5-8,10,16,18-19,22-24,28-35,37-39H,9H2,1-4H3/t10-,16+,18-,19+,22+,23-,24+,28+,29-,30+/m0/s1
• InChI Key: BVMIXLLPNDZDHI-YEWIPZRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₇
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.19524968 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: -0.10

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	99.33%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.80%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.40%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.42%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.71%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.94%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.05%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.28%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.64%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	86.45%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.61%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.23%	95.64%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.07%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.69%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.06%	90.71%
CHEMBL3194	P02766	Transthyretin	80.61%	90.71%

Plants that contains it

• Tridax procumbens

Cross-Links

• PubChem: 25108195
• LOTUS: LTS0072858
• wikiData: Q104946644