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

Details

• Internal ID: 5f394a9c-61a7-46ed-ba4b-76ac7a52e181
• 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,5R)-3,4,5-trihydroxyoxan-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(CO5)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](CO5)O)O)O)COC3=O)C6=CC7=C(C=C6)OCO7)OC
• InChI: InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24+,25-,27+,29+,30+,31-/m1/s1
• InChI Key: HBUCXSOGVZJQHH-JGODAXFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₂O₁₅
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.17412031 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 0.10

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	99.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.41%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.23%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	96.61%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.54%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.52%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.96%	94.80%
CHEMBL2535	P11166	Glucose transporter	95.04%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.22%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.44%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.64%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	89.75%	92.98%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	88.42%	95.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.33%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.51%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.57%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.86%	97.14%
CHEMBL4208	P20618	Proteasome component C5	84.22%	90.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.16%	97.28%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.62%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.59%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	80.34%	91.49%

Plants that contains it

• Haplophyllum cappadocicum
• Haplophyllum patavinum

Cross-Links

• PubChem: 14731302
• LOTUS: LTS0201978
• wikiData: Q105025487