Resorcinoside A

Details

• Internal ID: c8e201c1-f4ec-42d3-8160-7f5cce120f00
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(3S,4R,12E,14E)-17-(3,5-dihydroxyphenyl)-3-methylheptadeca-12,14-dien-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCC(C)C(CCCCCCCC=CC=CCCC1=CC(=CC(=C1)O)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC[C@H](C)[C@@H](CCCCCCC/C=C/C=C/CCC1=CC(=CC(=C1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C30H48O8/c1-3-21(2)25(37-30-29(36)28(35)27(34)26(20-31)38-30)16-14-12-10-8-6-4-5-7-9-11-13-15-22-17-23(32)19-24(33)18-22/h5,7,9,11,17-19,21,25-36H,3-4,6,8,10,12-16,20H2,1-2H3/b7-5+,11-9+/t21-,25+,26+,27+,28-,29+,30-/m0/s1
• InChI Key: ZWERVKPIXLXNTP-YXDDMCJOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₈
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.33491849 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 5.70

Synonyms

• CHEMBL4449350

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	98.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.71%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.16%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.00%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.98%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.21%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.14%	97.29%
CHEMBL236	P41143	Delta opioid receptor	83.50%	99.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.29%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	81.95%	93.18%
CHEMBL2514	O95665	Neurotensin receptor 2	81.66%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.31%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.81%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.69%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.57%	96.47%

Plants that contains it

• Caltha palustris
• Cucurbita maxima
• Cytisus scoparius subsp. scoparius
• Diospyros kaki

Cross-Links

• PubChem: 145721291
• LOTUS: LTS0196963
• wikiData: Q104991605