(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(1,3-benzodioxol-5-yl)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ae43863a-eae4-457e-a689-89759d8a9dd7
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(1,3-benzodioxol-5-yl)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(O1)C2=CC3=C(C=C2)OCO3)COC4C(C(C(C(O4)CO)O)O)O)C(C5=CC6=C(C=C5)OCO6)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H](C5=CC6=C(C=C5)OCO6)O
• InChI: InChI=1S/C26H30O12/c27-7-20-22(29)23(30)24(31)26(38-20)33-9-15-14(21(28)12-1-3-16-18(5-12)36-10-34-16)8-32-25(15)13-2-4-17-19(6-13)37-11-35-17/h1-6,14-15,20-31H,7-11H2/t14-,15-,20-,21-,22-,23+,24-,25-,26-/m1/s1
• InChI Key: NDHRYHNUYZKJJJ-WVUUXUIYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₁₂
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.17372639 g/mol
• Topological Polar Surface Area (TPSA): 166.00 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	99.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.72%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.80%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.96%	94.80%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.55%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	89.78%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	89.73%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.17%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.96%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.27%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.99%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.43%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.80%	97.36%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	80.97%	87.38%

Plants that contains it

• Lancea tibetica

Cross-Links

• PubChem: 101040466
• LOTUS: LTS0182375
• wikiData: Q105177552