(1S,2R,4S,5R,6R,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one

Details

• Internal ID: 04938abb-f843-4e9e-ae56-aba677a17f09
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1S,2R,4S,5R,6R,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one
• SMILES (Canonical): CC(C)C1C2C3CC(C4(C3(C(C1OC2=O)O)C)CO4)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC(C)[C@@H]1[C@@H]2[C@H]3C[C@@H]([C@@]4([C@]3([C@H]([C@H]1OC2=O)O)C)CO4)O[C@@H]5[C@@H]([C@@H]([C@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C21H32O10/c1-7(2)11-12-8-4-10(30-19-15(25)14(24)13(23)9(5-22)29-19)21(6-28-21)20(8,3)17(26)16(11)31-18(12)27/h7-17,19,22-26H,4-6H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17+,19-,20-,21-/m1/s1
• InChI Key: VDOXHFZQCMWZFW-NSOVWAARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₁₀
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.19954721 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -1.00

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	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.32%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.29%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.51%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.34%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.03%	97.79%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.01%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.57%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.94%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	83.87%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.56%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.16%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.52%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.95%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.82%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.30%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.13%	95.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.10%	90.08%

Plants that contains it

• Dendrobium moniliforme

Cross-Links

• PubChem: 162943136
• LOTUS: LTS0276357
• wikiData: Q105284303