Gnetupendin B

Details

• Internal ID: 23584560-c342-4ce0-97b2-8c62c9b0b074
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[(3,4-dihydroxyphenyl)methyl]-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]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)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C2=C(C(=CC(=C2)O)O)CC3=CC(=C(C=C3)O)O)O
• InChI: InChI=1S/C22H20O6/c1-28-22-10-13(3-7-19(22)25)2-5-15-11-16(23)12-20(26)17(15)8-14-4-6-18(24)21(27)9-14/h2-7,9-12,23-27H,8H2,1H3/b5-2+
• InChI Key: DHOWKHPVWVNKPP-GORDUTHDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₆
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.12598835 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 4.30

Synonyms

• Gnetupendin B
• GnetupendinB

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	98.76%	91.11%
CHEMBL3194	P02766	Transthyretin	97.28%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.64%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.70%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.16%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.73%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.63%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.19%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.87%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.23%	90.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.37%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	86.04%	90.20%
CHEMBL2535	P11166	Glucose transporter	85.85%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.64%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.02%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.22%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.88%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.82%	96.12%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.61%	92.68%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

• Gnetum pendulum

Cross-Links

• PubChem: 10362368
• LOTUS: LTS0086479
• wikiData: Q104980666