5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Details

• Internal ID: 0424bf61-5bab-4422-b5a2-cec8a648e822
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,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)O)C5=CC=C(C=C5)O)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)C5=CC=C(C=C5)O)O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21+,22-,23-,26-,27-/m0/s1
• InChI Key: PUPKKEQDLNREIM-VKUWDBPGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 225.00 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	98.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.74%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.54%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.73%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.06%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.20%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.42%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.96%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	84.52%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.07%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.51%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL3194	P02766	Transthyretin	83.21%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.39%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.23%	93.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.22%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%

Plants that contains it

• Arabidopsis thaliana
• Chenopodium murale
• Dryopteris crassirhizoma
• Ficus septica
• Garcinia dulcis
• Hibiscus cannabinus
• Hylodesmum podocarpum
• Lotus dorycnium
• Piper umbellatum

Cross-Links

• PubChem: 94858219
• LOTUS: LTS0172299
• wikiData: Q105215209