[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 90f207db-1daa-4acc-b31c-593ec0d3fb48
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)OC)O
• InChI: InChI=1S/C35H38O14/c1-43-26-12-18(5-8-23(26)37)33-20-14-47-34(21(20)15-46-33)19-6-9-25(27(13-19)44-2)48-35-32(42)31(41)30(40)28(49-35)16-45-29(39)10-4-17-3-7-22(36)24(38)11-17/h3-13,20-21,28,30-38,40-42H,14-16H2,1-2H3/b10-4+/t20-,21-,28+,30+,31-,32+,33+,34+,35+/m0/s1
• InChI Key: KPMZYGUIZDRZNP-ZTQLMWCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈O₁₄
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.22615588 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.90

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	99.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.86%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	98.72%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.23%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.21%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.63%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.88%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.79%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.45%	92.94%
CHEMBL3194	P02766	Transthyretin	86.30%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.23%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.42%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.00%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.03%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.32%	92.62%
CHEMBL5028	O14672	ADAM10	81.06%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.37%	95.50%

Plants that contains it

• Baccharis dracunculifolia

Cross-Links

• PubChem: 11061423
• LOTUS: LTS0032035
• wikiData: Q105144286