(2R,3R,4S,5S,6R)-2-[(1R,2S)-3-hydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 3b831bec-276b-4734-a155-1e82ed37ff76
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1R,2S)-3-hydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)CCCO)O)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2)CCCO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
• InChI: InChI=1S/C25H34O12/c1-34-18-10-14(5-6-15(18)29)24(37-25-23(33)22(32)21(31)19(11-27)36-25)20(12-28)35-17-7-4-13(3-2-8-26)9-16(17)30/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21-,22+,23-,24-,25+/m1/s1
• InChI Key: BGHJPAAKWMIBKL-RRNJGUTDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₁₂
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.20502652 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -0.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.38%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.63%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.72%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.64%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.60%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.88%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.84%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	85.43%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.54%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.43%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.87%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.76%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.45%	99.15%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.28%	100.00%
CHEMBL2535	P11166	Glucose transporter	80.19%	98.75%

Plants that contains it

• Picea abies
• Pinus massoniana
• Pinus sylvestris
• Viburnum dilatatum

Cross-Links

• PubChem: 162892257
• LOTUS: LTS0070110
• wikiData: Q104935554