9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one

Details

• Internal ID: 7bab10b4-586a-4c39-8e19-4d90b652a8c6
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• InChI: InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28?/m1/s1
• InChI Key: FCOQWUOWHWHTJP-URRSQCJUSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₁
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.16316171 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 3.00

Synonyms

• C10548
• 9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
• AC1L9DH8
• SureCN515785
• SureCN10018123
• SCHEMBL515785
• SCHEMBL10018123
• DTXSID00947906
• 9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• 9-(2H-1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 3,4-di-O-methylpentopyranoside

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	98.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.70%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.42%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	96.66%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.19%	94.80%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.60%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.41%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.40%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.51%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.41%	85.14%
CHEMBL2535	P11166	Glucose transporter	90.85%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.76%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.50%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.18%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.15%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.37%	97.14%
CHEMBL1907	P15144	Aminopeptidase N	83.40%	93.31%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.62%	80.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.43%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.12%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.01%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.25%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%

Plants that contains it

• Cleistanthus collinus
• Cleistanthus patulus

Cross-Links

• PubChem: 442833
• LOTUS: LTS0109307
• wikiData: Q105104899