Spinonin

Details

• Internal ID: 2c4643f7-9868-4fdb-8272-7b1fe521809e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furan-3-one
• SMILES (Canonical): C1=CC(=CC=C1CC2C(=O)C=C(O2)C3=C(C=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C[C@@H]2C(=O)C=C(O2)C3=C(C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C23H24O10/c24-10-19-20(28)21(29)22(30)23(33-19)32-16-8-13(26)5-6-14(16)17-9-15(27)18(31-17)7-11-1-3-12(25)4-2-11/h1-6,8-9,18-26,28-30H,7,10H2/t18-,19-,20-,21+,22-,23-/m1/s1
• InChI Key: UVBIDKJGBSKHAV-FHJOOOADSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₁₀
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.13694696 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 0.80

Synonyms

• CHEMBL465777
• (2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furan-3-one

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	97.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.17%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.38%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.59%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	92.23%	94.45%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	92.19%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.86%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.02%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.21%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.32%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.27%	86.92%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.25%	85.00%
CHEMBL2535	P11166	Glucose transporter	82.43%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.07%	95.78%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.78%	90.93%
CHEMBL3194	P02766	Transthyretin	81.44%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.42%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.37%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	81.16%	95.93%

Plants that contains it

• Ononis spinosa

Cross-Links

• PubChem: 10813816
• LOTUS: LTS0275107
• wikiData: Q105279722