1,3-benzodioxol-5-yl-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxolan-3-yl]methanone

Details

• Internal ID: abfcb18e-df15-4c6e-8ee3-f55080eb6e27
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 1,3-benzodioxol-5-yl-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxolan-3-yl]methanone
• SMILES (Canonical): C1C(C(C(O1)C2=CC3=C(C=C2)OCO3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C(=O)C6=CC7=C(C=C6)OCO7
• 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]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC7=C(C=C6)OCO7
• InChI: InChI=1S/C32H38O17/c33-7-21-24(36)26(38)28(40)31(47-21)49-30-27(39)25(37)22(8-34)48-32(30)42-10-16-15(23(35)13-1-3-17-19(5-13)45-11-43-17)9-41-29(16)14-2-4-18-20(6-14)46-12-44-18/h1-6,15-16,21-22,24-34,36-40H,7-12H2/t15-,16-,21+,22+,24+,25+,26-,27-,28+,29+,30+,31-,32+/m0/s1
• InChI Key: DLXLJSCTMBEGCD-RXRLFJGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₇
• Molecular Weight: 694.60 g/mol
• Exact Mass: 694.21089974 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.30

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	99.05%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.72%	94.80%
CHEMBL226	P30542	Adenosine A1 receptor	93.60%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.87%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.90%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.50%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.97%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.84%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.79%	96.61%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.35%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.01%	96.00%
CHEMBL4208	P20618	Proteasome component C5	83.55%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.67%	89.67%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.36%	85.49%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 101417417
• LOTUS: LTS0207198
• wikiData: Q104984845