6-[(2S)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-7-methoxychromen-2-one

Details

• Internal ID: e391a316-7d27-47ef-8797-19edd753597f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 6-[(2S)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-7-methoxychromen-2-one
• SMILES (Canonical): CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• SMILES (Isomeric): CC(C)([C@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O
• InChI: InChI=1S/C26H36O14/c1-25(2,17(28)7-13-6-12-4-5-18(29)38-15(12)8-14(13)35-3)40-23-21(32)20(31)19(30)16(39-23)9-36-24-22(33)26(34,10-27)11-37-24/h4-6,8,16-17,19-24,27-28,30-34H,7,9-11H2,1-3H3/t16-,17+,19-,20+,21-,22+,23+,24-,26-/m1/s1
• InChI Key: KGSIZFPYDUGKFZ-YGEORFDXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₄
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.21050582 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -1.90

Synonyms

There are no found synonyms.

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	99.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.63%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	97.18%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.19%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.16%	89.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.90%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.73%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	90.55%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.85%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.43%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.51%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.10%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.30%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.18%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.05%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.81%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.66%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.58%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.38%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.13%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.71%	96.90%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.42%	100.00%

Plants that contains it

• Glehnia littoralis

Cross-Links

• PubChem: 11801210
• LOTUS: LTS0096196
• wikiData: Q105140957