Gnetupendin A

Details

• Internal ID: dd47fe06-46dd-448a-9538-fa262116400c
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-[(4-hydroxyphenyl)methyl]benzene-1,3-diol
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C2=C(C(=CC(=C2)O)O)CC3=CC=C(C=C3)O)O
• InChI: InChI=1S/C22H20O5/c1-27-22-11-15(5-9-20(22)25)2-6-16-12-18(24)13-21(26)19(16)10-14-3-7-17(23)8-4-14/h2-9,11-13,23-26H,10H2,1H3/b6-2+
• InChI Key: VFHNCULLCMIZKI-QHHAFSJGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₅
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.13107373 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 4.70

Synonyms

• 382137-56-6
• GnetupendinA
• 10-(4-Hydroxybenzyl)-isorhapontigenin
• 4-(4-Hydroxy-benzyl)-5-[2-(4-hydroxy-3-methoxy-phenyl)-vinyl]-benzene-1,3-diol
• 4-(4-hydroxybenzyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]benzene-1,3-diol
• 1,3-benzenediol, 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-[(4-hydroxyphenyl)methyl]-
• InChI=1/C22H20O5/c1-27-22-11-15(5-9-20(22)25)2-6-16-12-18(24)13-21(26)19(16)10-14-3-7-17(23)8-4-14/h2-9,11-13,23-26H,10H2,1H3/b6-2

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	97.98%	91.11%
CHEMBL3194	P02766	Transthyretin	97.36%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.01%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.43%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.68%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL2487	P05067	Beta amyloid A4 protein	92.78%	96.74%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.03%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.47%	95.50%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL2535	P11166	Glucose transporter	87.36%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.20%	89.62%
CHEMBL4208	P20618	Proteasome component C5	87.06%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.00%	98.11%
CHEMBL1255126	O15151	Protein Mdm4	86.93%	90.20%
CHEMBL1951	P21397	Monoamine oxidase A	86.39%	91.49%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.79%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.40%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	81.67%	98.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.26%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.31%	90.24%

Plants that contains it

• Gnetum pendulum

Cross-Links

• PubChem: 636882
• LOTUS: LTS0128725
• wikiData: Q105285293