[(1S,2S,4S,5S,6S,7S)-5-hydroxy-7-(3-methylbutanoyloxy)-10-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-5-yl]methyl 3-methylbutanoate

Details

• Internal ID: cd5edb61-7344-4e32-be67-cfc77cae68bc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(1S,2S,4S,5S,6S,7S)-5-hydroxy-7-(3-methylbutanoyloxy)-10-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-5-yl]methyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC1(C2C(C3C1O3)C(=COC2OC(=O)CC(C)C)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CC(C)CC(=O)OC[C@]1([C@@H]2[C@H]([C@H]3[C@@H]1O3)C(=CO[C@H]2OC(=O)CC(C)C)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C32H50O18/c1-12(2)5-17(34)46-11-32(42)20-19(27-28(32)50-27)14(8-43-29(20)49-18(35)6-13(3)4)9-44-30-26(41)24(39)22(37)16(48-30)10-45-31-25(40)23(38)21(36)15(7-33)47-31/h8,12-13,15-16,19-31,33,36-42H,5-7,9-11H2,1-4H3/t15-,16+,19-,20-,21-,22+,23+,24-,25-,26+,27+,28+,29+,30+,31-,32-/m1/s1
• InChI Key: NGYOKRAMXZLLQJ-FXNOOZBWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₁₈
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.29971474 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: -3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.06%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.66%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.97%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.20%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	87.96%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.64%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.46%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.12%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.53%	92.32%
CHEMBL221	P23219	Cyclooxygenase-1	81.96%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.74%	92.50%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 163000368
• LOTUS: LTS0217417
• wikiData: Q105179239