Achyrodimer B

Details

• Internal ID: 1620e763-6a75-480a-a190-4329698feb57
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 6-[(1S,3S)-2-(4-hydroxyphenyl)-3-(4-methoxy-6-oxopyran-2-yl)-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-4-methoxypyran-2-one
• SMILES (Canonical): COC1=CC(=O)OC(=C1)C2C(C(C2C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=CC(=O)O5)OC)C6=CC=C(C=C6)O
• SMILES (Isomeric): COC1=CC(=O)OC(=C1)[C@H]2C([C@@H](C2C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=CC(=O)O5)OC)C6=CC=C(C=C6)O
• InChI: InChI=1S/C34H34O13/c1-42-20-11-22(45-25(37)13-20)29-27(16-3-7-18(36)8-4-16)30(23-12-21(43-2)14-26(38)46-23)28(29)17-5-9-19(10-6-17)44-34-33(41)32(40)31(39)24(15-35)47-34/h3-14,24,27-36,39-41H,15H2,1-2H3/t24-,27?,28?,29+,30+,31-,32+,33-,34-/m1/s1
• InChI Key: VIGTUGDPCRCLDT-UPKWFXTKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₄O₁₃
• Molecular Weight: 650.60 g/mol
• Exact Mass: 650.19994113 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 1.60

Synonyms

• CHEMBL452463

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	99.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.84%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.04%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.68%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.59%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.53%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.21%	99.15%
CHEMBL220	P22303	Acetylcholinesterase	84.51%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.32%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.12%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.69%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.59%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.78%	89.00%

Plants that contains it

• Achyrocline bogotensis

Cross-Links

• PubChem: 11399558
• LOTUS: LTS0219324
• wikiData: Q105286825