9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

Details

• Internal ID: e9b83fc1-7e8c-4511-bd87-5776b71436da
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(CO)O)OC5C(C(C(C(O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
• InChI: InChI=1S/C32H34O16/c1-40-18-6-14-15(7-19(18)41-2)27(16-9-42-29(38)23(16)22(14)13-3-4-17-20(5-13)45-12-44-17)47-31-28(32(39,10-34)11-43-31)48-30-26(37)25(36)24(35)21(8-33)46-30/h3-7,21,24-26,28,30-31,33-37,39H,8-12H2,1-2H3/t21-,24-,25+,26-,28+,30+,31+,32-/m1/s1
• InChI Key: GNNJDGCWKDZIPP-SLJJNSDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₄O₁₆
• Molecular Weight: 674.60 g/mol
• Exact Mass: 674.18468499 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 0.00

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	99.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.35%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.97%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.52%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	96.26%	92.62%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.57%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.48%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.41%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.76%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.81%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.02%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.33%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.90%	97.36%
CHEMBL4302	P08183	P-glycoprotein 1	87.34%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.08%	100.00%
CHEMBL4208	P20618	Proteasome component C5	85.65%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.81%	96.21%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.53%	95.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.48%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.52%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.16%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	81.59%	93.31%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.21%	97.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.71%	90.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.04%	99.23%

Plants that contains it

• Justicia procumbens

Cross-Links

• PubChem: 10258972
• LOTUS: LTS0160815
• wikiData: Q105012897