9-(1,3-benzodioxol-5-yl)-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

Details

• Internal ID: d01b30bd-3dba-42be-b15d-57d5a0635241
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2OC4C(C(CO4)(CO)O)O)C5=CC6=C(C=C5)OCO6)OC
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2OC4C(C(CO4)(CO)O)O)C5=CC6=C(C=C5)OCO6)OC
• InChI: InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)21-15(8-33-24(21)29)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3
• InChI Key: BJATWCDTYAVIDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₄O₁₁
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.13186158 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 2.20

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	99.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.59%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.74%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.14%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.11%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	95.08%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.48%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.07%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL2535	P11166	Glucose transporter	86.72%	98.75%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.43%	95.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.26%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.22%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.10%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	83.23%	92.38%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.92%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.95%	97.28%
CHEMBL1907	P15144	Aminopeptidase N	80.78%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.70%	96.00%
CHEMBL4302	P08183	P-glycoprotein 1	80.32%	92.98%

Plants that contains it

• Haplophyllum cappadocicum
• Haplophyllum patavinum
• Haplophyllum tuberculatum
• Haplophyllum vulcanicum
• Justicia patentiflora

Cross-Links

• PubChem: 162821327
• LOTUS: LTS0249899
• wikiData: Q104169308