(3S,4S)-3,4-Bis(4-hydroxy-3-methoxybenzyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)dihydrofuran-2(3H)-one

Details

• Internal ID: 9c4ec98d-16a8-4f2d-b908-7ce407cf142d
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
• SMILES (Canonical): COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(33)26(15,10-14-4-6-17(29)19(9-14)35-2)38-24-23(32)22(31)21(30)20(11-27)37-24/h3-6,8-9,15,20-24,27-32H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,26-/m0/s1
• InChI Key: YAVQULWQXQRTKS-KOFHWYBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₂
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.18937645 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 0.90

Synonyms

• 858127-38-5
• (3S,4S)-3,4-Bis(4-hydroxy-3-methoxybenzyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)dihydrofuran-2(3H)-one
• Nortrachelogenin-8'-O-beta-glucoside
• (3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
• HY-N8805
• AKOS040762125
• CS-0149102

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	99.37%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.87%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.33%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.24%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.53%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.28%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.25%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.35%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.83%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.92%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.42%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.30%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.28%	90.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.23%	96.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.22%	97.50%

Plants that contains it

• Trachelospermum jasminoides

Cross-Links

• PubChem: 154702993
• LOTUS: LTS0229102
• wikiData: Q105345624