Gnemonoside D

Details

• Internal ID: b5bba269-1a6f-45aa-8c0c-05cba760f099
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-24-9-3-17(4-10-24)1-2-18-11-25(39)29-26(12-18)44-33(19-5-7-21(36)8-6-19)28(29)20-13-22(37)15-23(38)14-20/h1-15,27-28,30-42H,16H2/b2-1+/t27-,28+,30-,31+,32-,33-,34-/m1/s1
• InChI Key: HWGLAKWMDNDFJI-HJTPYMFFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₂O₁₁
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.19446183 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: 3.60

Synonyms

• CHEMBL3331579
• SCHEMBL16736984
• (2S,3R,4S,5S,6R)-2-[4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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	99.60%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.97%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.48%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.90%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.06%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	91.82%	94.73%
CHEMBL3194	P02766	Transthyretin	91.52%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.51%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.09%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.40%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.67%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.83%	99.15%
CHEMBL4208	P20618	Proteasome component C5	86.35%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.89%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.80%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.82%	98.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.66%	89.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.47%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.08%	97.33%

Plants that contains it

• Gnetum gnemon

Cross-Links

• PubChem: 21633861
• LOTUS: LTS0126235
• wikiData: Q105034646