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

Details

• Internal ID: 5e1f268f-7f5c-49b6-91d9-90fb9359d6f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3S)-3,4-dihydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CC(CC(C1CCC(CO)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](CO)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H36O8/c1-10-6-12(7-19(2,3)13(10)5-4-11(22)8-20)26-18-17(25)16(24)15(23)14(9-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13+,14-,15-,16+,17-,18-/m1/s1
• InChI Key: CTTZYKAMCSQZMI-IVBSIHMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₈
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.24101810 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.12%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.38%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.31%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.61%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.17%	92.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.10%	85.14%
CHEMBL206	P03372	Estrogen receptor alpha	87.08%	97.64%
CHEMBL237	P41145	Kappa opioid receptor	84.40%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.09%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.95%	96.61%
CHEMBL2581	P07339	Cathepsin D	82.81%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	82.19%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.30%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.16%	86.92%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 16216666
• LOTUS: LTS0205942
• wikiData: Q104970064