Centapicrin

Details

• Internal ID: c985b5cf-8e3d-4b29-bbbd-02fa38b954d7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-[[(2R,3R,4S,5R,6S)-4-acetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxyoxan-2-yl]methoxy]benzoic acid
• SMILES (Canonical): CC(=O)OC1C(C(OC(C1O)OC2C(C3CCOC(=O)C3=CO2)C=C)COC4=CC=CC(=C4)C(=O)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)COC4=CC=CC(=C4)C(=O)O)O
• InChI: InChI=1S/C25H28O12/c1-3-15-16-7-8-32-23(31)17(16)10-34-24(15)37-25-20(28)21(35-12(2)26)19(27)18(36-25)11-33-14-6-4-5-13(9-14)22(29)30/h3-6,9-10,15-16,18-21,24-25,27-28H,1,7-8,11H2,2H3,(H,29,30)/t15-,16+,18-,19-,20-,21+,24+,25+/m1/s1
• InChI Key: LHLGEBVUMRLNOA-PGAAGXEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₁₂
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.15807632 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 1.00

Synonyms

• 59193-73-6
• Benzoic acid, 3-hydroxy-, 2'-ester with 6-((3-O-acetyl-beta-D-glucopyranosyl)oxy)-5-ethenyl-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-one, (4aS-(4aalpha,5beta,6alpha))-
• DTXSID60207932

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.24%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.22%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.57%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.56%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.33%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.01%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.72%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.72%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.00%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.90%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.46%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.29%	89.67%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.05%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.61%	91.49%

Plants that contains it

• Centaurium erythraea

Cross-Links

• PubChem: 6453770
• LOTUS: LTS0116219
• wikiData: Q83081951