(1R,2S,3S,5S,8S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione

Details

• Internal ID: 5d92ac32-a3c9-41aa-b085-44ad28593363
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (1R,2S,3S,5S,8S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
• SMILES (Canonical): CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6
• SMILES (Isomeric): C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C6=COC=C6
• InChI: InChI=1S/C26H32O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h4-5,7-8,11,13-20,22,27-30H,3,6,9-10H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-,20+,22+,24-,25-,26+/m1/s1
• InChI Key: ZHUNNEPKAYTEID-YCLYWTOISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₁
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.19446183 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 0.60

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	98.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.65%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.90%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.35%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.10%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.96%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.41%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.82%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.07%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.59%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.29%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.03%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.93%	86.92%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.95%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.11%	94.33%

Plants that contains it

• Jateorhiza palmata
• Penianthus zenkeri

Cross-Links

• PubChem: 13858080
• LOTUS: LTS0065586
• wikiData: Q105376028