[(3S,4R,5S)-5-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3,4-dihydroxyoxolan-3-yl]methyl acetate

Details

• Internal ID: 84be2ca6-076e-4f30-9f49-2a4c9f06fc3f
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [(3S,4R,5S)-5-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3,4-dihydroxyoxolan-3-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(COC(C1O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O
• SMILES (Isomeric): CC(=O)OC[C@]1(CO[C@H]([C@@H]1O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O
• InChI: InChI=1S/C28H26O12/c1-13(29)36-10-28(32)11-37-27(25(28)30)40-24-16-8-20(34-3)19(33-2)7-15(16)22(23-17(24)9-35-26(23)31)14-4-5-18-21(6-14)39-12-38-18/h4-8,25,27,30,32H,9-12H2,1-3H3/t25-,27-,28+/m0/s1
• InChI Key: UOOSHUGMIURKRC-RZDMPUFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₆O₁₂
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.14242626 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 2.20

Synonyms

• [(3S,4R,5S)-5-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f]isobenzofuran-4-yl]oxy]-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl 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	99.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.22%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.12%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.64%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.16%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	95.99%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.65%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.45%	94.80%
CHEMBL2535	P11166	Glucose transporter	90.52%	98.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.98%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.89%	94.00%
CHEMBL240	Q12809	HERG	89.26%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.81%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.57%	95.17%
CHEMBL5028	O14672	ADAM10	84.34%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.90%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.30%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.24%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.23%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.96%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.68%	89.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.38%	97.14%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.26%	97.50%

Plants that contains it

• Justicia procumbens

Cross-Links

• PubChem: 10347622
• LOTUS: LTS0221682
• wikiData: Q105276495