2-Hydroxy-4-(2-propen-1-yl)phenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Details

• Internal ID: 403b6624-d00e-4d60-8ec7-8d9314d9f78d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC=C)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)O)O)O)O)O)O)O
• InChI: InChI=1S/C21H30O11/c1-3-4-10-5-6-12(11(22)7-10)31-21-19(28)17(26)15(24)13(32-21)8-29-20-18(27)16(25)14(23)9(2)30-20/h3,5-7,9,13-28H,1,4,8H2,2H3/t9-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
• InChI Key: NJQNQSXHTVMRPO-NUASCYGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₁₁
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.17881177 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -1.20

Synonyms

• DTXSID301126967
• NCGC00180122-01
• BRD-K66741433-001-01-0
• 2-Hydroxy-4-(2-propen-1-yl)phenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
• 267668-14-4

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
CHEMBL1951	P21397	Monoamine oxidase A	98.84%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.38%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.20%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.97%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.13%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.23%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.64%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.98%	83.57%
CHEMBL3194	P02766	Transthyretin	84.44%	90.71%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	84.44%	97.88%
CHEMBL4208	P20618	Proteasome component C5	83.76%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.35%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.04%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.41%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.08%	97.36%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 11972337
• LOTUS: LTS0073837
• wikiData: Q105180264