3-[4,5-dihydroxy-6-methyl-3-[(2R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Details

• Internal ID: c622bd21-9915-4a42-bc95-07611827943c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-methyl-3-[(2R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)OC5C(C(C(CO5)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@@H]5C(C(C(CO5)O)O)O)O)O
• InChI: InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14?,20?,22?,23?,25?,26?,30?,31-,32?/m1/s1
• InChI Key: BVDGQVAUJNUPGW-UEGHPNLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₄
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.22615588 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.90

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	99.92%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.91%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.70%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.77%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.24%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.06%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.22%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL4208	P20618	Proteasome component C5	90.22%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.61%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.22%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.92%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.76%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.32%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.06%	92.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.62%	97.53%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.26%	96.77%

Plants that contains it

• Epimedium diphyllum
• Epimedium grandiflorum
• Epimedium sagittatum
• Epimedium wushanense

Cross-Links

• PubChem: 138114684
• LOTUS: LTS0134490
• wikiData: Q104393866