[4-acetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-hydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] acetate

Details

• Internal ID: b0f4a6c7-d6da-49be-9a7a-30250eaeaaa0
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [4-acetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-hydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(OC(C(C1OC(=O)C)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)COC7C(C(C(CO7)O)O)O
• SMILES (Isomeric): CC(=O)OC1C(OC(C(C1OC(=O)C)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)COC7C(C(C(CO7)O)O)O
• InChI: InChI=1S/C36H38O18/c1-14(37)51-32-25(12-48-35-29(41)28(40)20(39)11-47-35)53-36(30(42)33(32)52-15(2)38)54-31-18-9-23(45-4)22(44-3)8-17(18)26(27-19(31)10-46-34(27)43)16-5-6-21-24(7-16)50-13-49-21/h5-9,20,25,28-30,32-33,35-36,39-42H,10-13H2,1-4H3
• InChI Key: ZLISWFCCPJPGDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈O₁₈
• Molecular Weight: 758.70 g/mol
• Exact Mass: 758.20581436 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 0.90

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	99.51%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.87%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.35%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.09%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.56%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.39%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	96.09%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.79%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.53%	94.00%
CHEMBL2535	P11166	Glucose transporter	89.92%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.73%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.44%	96.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.95%	80.96%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.85%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.46%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.22%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.99%	89.62%
CHEMBL5028	O14672	ADAM10	82.57%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.86%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.16%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%

Plants that contains it

• Justicia patentiflora

Cross-Links

• PubChem: 85419440
• LOTUS: LTS0078233
• wikiData: Q105378911