methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-7-[(1R,6S)-1,5,5-trimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate

Details

• Internal ID: 6164a35d-10c2-4332-9f71-c22d84ce9d82
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-7-[(1R,6S)-1,5,5-trimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate
• SMILES (Canonical): CC1(C(C(C=CC1=O)(C)C2CCC3(C(OC(=O)C4C3(C2(C)C(=O)OC)O4)C5=COC=C5)C)COC6C(C(C(C(O6)CO)O)O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@@]([C@@]13[C@H](O3)C(=O)O[C@H]2C4=COC=C4)(C)C(=O)OC)[C@]5(C=CC(=O)C([C@H]5CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)C
• InChI: InChI=1S/C33H44O13/c1-29(2)19(15-43-27-23(38)22(37)21(36)17(13-34)44-27)30(3,10-8-20(29)35)18-7-11-31(4)24(16-9-12-42-14-16)45-26(39)25-33(31,46-25)32(18,5)28(40)41-6/h8-10,12,14,17-19,21-25,27,34,36-38H,7,11,13,15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24+,25-,27-,30-,31+,32+,33-/m1/s1
• InChI Key: OOWUHRQISTYBRO-MNNHVVHVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄O₁₃
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.27819145 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 1.40

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	99.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	96.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.72%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.80%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.46%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.99%	94.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.31%	95.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.13%	100.00%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	83.99%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.94%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.56%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.61%	86.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.46%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.94%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.64%	94.33%

Plants that contains it

• Khaya ivorensis
• Khaya senegalensis

Cross-Links

• PubChem: 163032481
• LOTUS: LTS0094404
• wikiData: Q105195715