3-Hydroxyestragole beta-D-glucopyranoside

Details

• Internal ID: 9940eb43-f924-4ce6-af4a-d3463f118c8d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C=C(C=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C16H22O7/c1-3-4-9-5-6-10(21-2)11(7-9)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1
• InChI Key: LIEMWVYKRWIQMX-IBEHDNSVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 0.00

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	97.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.68%	91.11%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	94.85%	97.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.37%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.36%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.00%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.97%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.14%	86.92%
CHEMBL1255126	O15151	Protein Mdm4	82.58%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.71%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.56%	95.56%

Plants that contains it

• Aconitum leucostomum
• Aiouea montana
• Aquilegia ecalcarata
• Artemisia szowitziana
• Blumea axillaris
• Ceanothus velutinus
• Chlorophytum borivilianum
• Dipterocarpus dyeri
• Fragaria vesca
• Gamblea innovans
• Garcinia scortechinii
• Gardenia tubifera
• Ipomoea cairica
• Isodon lophanthoides
• Kopsia grandifolia
• Lasianthus fordii
• Ledebouria socialis
• Lycopus europaeus
• Perilla frutescens
• Persea barbujana

Cross-Links

• PubChem: 21579141
• NPASS: NPC117707
• LOTUS: LTS0165847
• wikiData: Q105152147