[3,5-Dihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 5dac1eda-5a40-4f11-a4b2-15e0fd6fa341
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [3,5-dihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C4C5COC(C5CO4)C6=CC(=C(C=C6)O)OC)OC)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C4C5COC(C5CO4)C6=CC(=C(C=C6)O)OC)OC)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O
• InChI: InChI=1S/C46H48O17/c1-54-34-17-24(5-11-30(34)47)7-15-39(50)58-23-38-41(52)45(63-40(51)16-8-25-6-12-31(48)35(18-25)55-2)42(53)46(62-38)61-33-14-10-27(20-37(33)57-4)44-29-22-59-43(28(29)21-60-44)26-9-13-32(49)36(19-26)56-3/h5-20,28-29,38,41-49,52-53H,21-23H2,1-4H3
• InChI Key: LVCYOGTWEKMMSO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₈O₁₇
• Molecular Weight: 872.90 g/mol
• Exact Mass: 872.28915006 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 4.50

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	99.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.94%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	98.60%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.42%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.04%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.61%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.60%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.71%	99.17%
CHEMBL3194	P02766	Transthyretin	87.86%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.25%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.82%	92.94%
CHEMBL4208	P20618	Proteasome component C5	85.84%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.35%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.22%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.03%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.90%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	83.47%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.14%	92.50%
CHEMBL5028	O14672	ADAM10	83.06%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.59%	94.45%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 73409270
• LOTUS: LTS0129145
• wikiData: Q105157793