scorzodihydrostilbene C

Details

• Internal ID: 73849296-af55-4664-8748-2eaaa527b423
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: 1-[3-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
• SMILES (Canonical): CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C22H26O9/c1-11(24)18-14(7-4-12-2-5-13(25)6-3-12)15(26)8-9-16(18)30-22-21(29)20(28)19(27)17(10-23)31-22/h2-3,5-6,8-9,17,19-23,25-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
• InChI Key: IBJOXGCAQZPNTD-MIUGBVLSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₉
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.15768240 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.00

Synonyms

• CHEMBL556267

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	96.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.22%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.98%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.26%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.61%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.81%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.52%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.57%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.57%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	80.41%	83.82%
CHEMBL3194	P02766	Transthyretin	80.13%	90.71%

Plants that contains it

• Scorzonera radiata

Cross-Links

• PubChem: 42638804
• LOTUS: LTS0091207
• wikiData: Q105036535