[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Details

• Internal ID: 7f8315bf-afeb-496b-a9e7-b23a7e1b3e5e
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
• InChI: InChI=1S/C36H44O16/c1-45-22-9-16(6-7-21(22)38)35(44)50-15-26-30(40)32(42)33(43)36(52-26)51-14-20-19(13-37)8-17-10-25(48-4)31(41)34(49-5)28(17)27(20)18-11-23(46-2)29(39)24(12-18)47-3/h6-7,9-12,19-20,26-27,30,32-33,36-43H,8,13-15H2,1-5H3/t19-,20-,26-,27+,30-,32+,33-,36-/m0/s1
• InChI Key: LVQMXTVSQMYOHE-IWLFCDFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₁₆
• Molecular Weight: 732.70 g/mol
• Exact Mass: 732.26293531 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 1.70

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	99.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.52%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.50%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.67%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.31%	94.00%
CHEMBL4208	P20618	Proteasome component C5	88.88%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.45%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.25%	96.00%
CHEMBL3194	P02766	Transthyretin	86.92%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.42%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.29%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.08%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	85.01%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	84.95%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.31%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.12%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.18%	92.94%

Plants that contains it

• Lysidice brevicalyx

Cross-Links

• PubChem: 162842501
• LOTUS: LTS0095503
• wikiData: Q105157991