beta-D-Glucopyranose, 1-[5,6,7,8-tetrahydro-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)naphtho[2,3-d]-1,3-dioxole-6-carboxylate], (5alpha,6alpha,7beta)-

Details

• Internal ID: a1387475-1a89-4213-b6b6-2707291ca117
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C2C(C(CC3=CC4=C(C=C23)OCO4)CO)C(=O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2C(C(CC3=CC4=C(C=C23)OCO4)CO)C(=O)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C28H34O13/c1-35-18-6-13(7-19(36-2)26(18)37-3)21-15-8-17-16(38-11-39-17)5-12(15)4-14(9-29)22(21)27(34)41-28-25(33)24(32)23(31)20(10-30)40-28/h5-8,14,20-25,28-33H,4,9-11H2,1-3H3
• InChI Key: YXGILNLKRINVIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₃
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.19994113 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 0.70

Synonyms

• 59092-95-4
• beta-D-Glucopyranose, 1-[5,6,7,8-tetrahydro-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)naphtho[2,3-d]-1,3-dioxole-6-carboxylate], (5alpha,6alpha,7beta)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.15%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	95.60%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.52%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.83%	92.62%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.72%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.50%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.10%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.47%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.76%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.64%	82.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.98%	96.61%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.78%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.70%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	82.32%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.61%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.59%	89.62%
CHEMBL4208	P20618	Proteasome component C5	80.32%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.19%	97.36%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.15%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.10%	100.00%

Plants that contains it

• Podophyllum peltatum

Cross-Links

• PubChem: 12311207
• LOTUS: LTS0246174
• wikiData: Q105367622