[(1S,2R,3S,4S,5S,6R)-5-acetyloxy-2,3,4-trihydroxy-6-[(2R)-2-methylbutanoyl]oxycyclohexyl] (2R)-2-methylbutanoate

Details

• Internal ID: a645ae28-e185-4928-94fc-6f14f28e11b6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,3S,4S,5S,6R)-5-acetyloxy-2,3,4-trihydroxy-6-[(2R)-2-methylbutanoyl]oxycyclohexyl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(C(C(C1OC(=O)C(C)CC)OC(=O)C)O)O)O
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC(=O)[C@H](C)CC)OC(=O)C)O)O)O
• InChI: InChI=1S/C18H30O9/c1-6-8(3)17(23)26-15-13(22)11(20)12(21)14(25-10(5)19)16(15)27-18(24)9(4)7-2/h8-9,11-16,20-22H,6-7H2,1-5H3/t8-,9-,11+,12+,13-,14+,15+,16-/m1/s1
• InChI Key: BWVMGVDZXXQVKI-WQGDBGKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₉
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.18898253 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.80

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	97.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.65%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.13%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.41%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.00%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.85%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.34%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.57%	97.29%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.28%	82.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.56%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.48%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	80.25%	95.93%

Plants that contains it

• Hymenoxys richardsonii

Cross-Links

• PubChem: 162852804
• LOTUS: LTS0237111
• wikiData: Q104947699