[(2R,3S,4R,5R,6S)-6-[4-[[(3R,4R,5S)-5-[4-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 45b5b6d0-4c98-4cc6-bbef-3192521358bf
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[4-[[(3R,4R,5S)-5-[4-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)OC)CC5COC(C5CO)C6=CC(=C(C(=C6)OC)OC(C7=CC(=C(C(=C7)OC)O)OC)C(CO)O)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)OC)C[C@H]5CO[C@@H]([C@H]5CO)C6=CC(=C(C(=C6)OC)O[C@@H](C7=CC(=C(C(=C7)OC)O)OC)[C@@H](CO)O)OC
• InChI: InChI=1S/C59H68O24/c1-70-40-18-30(9-13-37(40)62)11-15-49(65)78-29-48-58(81-50(66)16-12-31-10-14-38(63)41(19-31)71-2)52(68)53(69)59(80-48)83-57-44(74-5)20-32(21-45(57)75-6)17-35-28-79-54(36(35)26-60)33-24-46(76-7)56(47(25-33)77-8)82-55(39(64)27-61)34-22-42(72-3)51(67)43(23-34)73-4/h9-16,18-25,35-36,39,48,52-55,58-64,67-69H,17,26-29H2,1-8H3/b15-11+,16-12+/t35-,36-,39+,48+,52+,53+,54+,55-,58+,59-/m0/s1
• InChI Key: NBVFZDCKZUKQGQ-DSPXHVMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₆₈O₂₄
• Molecular Weight: 1161.20 g/mol
• Exact Mass: 1160.41005303 g/mol
• Topological Polar Surface Area (TPSA): 325.00 Ų
• XlogP: 4.70

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	99.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.47%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.40%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.37%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.89%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.06%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.20%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.06%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.45%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.63%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.38%	95.89%
CHEMBL4208	P20618	Proteasome component C5	89.53%	90.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.52%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	87.68%	93.18%
CHEMBL204	P00734	Thrombin	85.55%	96.01%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.32%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.97%	99.15%
CHEMBL3194	P02766	Transthyretin	82.35%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.01%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.92%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.44%	92.68%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 163186850
• LOTUS: LTS0128536
• wikiData: Q105177013