(2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ebd45fd3-0c3c-4c8e-a811-81cb08cece11
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CC(CC(C1CCC(C)O)(C)C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H36O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h10-18,20-24H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+,17-,18-/m1/s1
• InChI Key: SWEFBSBXBXTOAX-XEDNMXAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₇
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.24610348 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.75%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.09%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.62%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.61%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.37%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.00%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.83%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.49%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	86.58%	97.64%
CHEMBL2581	P07339	Cathepsin D	86.50%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	85.08%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.40%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.39%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.95%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.18%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	80.09%	95.93%

Plants that contains it

• Alangium premnifolium
• Croton laevigatus
• Myrsine seguinii
• Sedum sarmentosum

Cross-Links

• PubChem: 21630884
• LOTUS: LTS0123829
• wikiData: Q105262602