Sempervirenoside B

Details

• Internal ID: 505faeca-97d5-41a0-9c75-bdd547b0a447
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(3S,5S,6S)-5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(CO6)O)O)O)OC(=O)C
• SMILES (Isomeric): CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6C([C@H]([C@@H](CO6)O)O)O)OC(=O)C
• InChI: InChI=1S/C40H50O20/c1-15(2)6-11-20-23(56-39-31(50)29(48)27(46)24(13-41)57-39)12-21(43)25-28(47)36(34(58-35(20)25)18-7-9-19(52-5)10-8-18)60-40-32(51)37(33(16(3)54-40)55-17(4)42)59-38-30(49)26(45)22(44)14-53-38/h6-10,12,16,22,24,26-27,29-33,37-41,43-46,48-51H,11,13-14H2,1-5H3/t16?,22-,24?,26+,27-,29+,30?,31?,32+,33+,37?,38+,39-,40+/m1/s1
• InChI Key: OQCRMRUPRKFSAM-ZWXIZAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₀O₂₀
• Molecular Weight: 850.80 g/mol
• Exact Mass: 850.28954398 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 0.70

Synonyms

• CHEBI:186535
• LMPK12112022
• [(3S,5S,6S)-5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate

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	99.93%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.97%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.77%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.18%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.64%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.11%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.76%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.20%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.12%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.14%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.67%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	89.03%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.50%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.84%	91.49%
CHEMBL4208	P20618	Proteasome component C5	86.76%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.31%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	85.89%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.27%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.51%	97.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.19%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.66%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.86%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.36%	92.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.04%	94.42%

Plants that contains it

• Epimedium sempervirens

Cross-Links

• PubChem: 44259073
• LOTUS: LTS0213429
• wikiData: Q105196716