[8-[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: ecf2d5e6-6a31-409f-917b-8a165fc6d5c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [8-[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC(CCCC(C)COC(=O)C1=COC(C2C1CCC2(C)O)OC3C(C(C(C(O3)CO)O)O)O)CCOC(=O)C4=COC(C5C4CCC5(C)O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC(CCCC(C)COC(=O)C1=COC(C2C1CCC2(C)O)OC3C(C(C(C(O3)CO)O)O)O)CCOC(=O)C4=COC(C5C4CCC5(C)O)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-17-57-37(27-21(23)8-11-41(27,3)53)61-39-33(49)31(47)29(45)25(14-43)59-39)6-5-7-20(2)16-56-36(52)24-18-58-38(28-22(24)9-12-42(28,4)54)62-40-34(50)32(48)30(46)26(15-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1-4H3
• InChI Key: DDZSTZLOUPLIAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₂₀
• Molecular Weight: 891.00 g/mol
• Exact Mass: 890.41474449 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: -0.10

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	98.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.78%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	93.85%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.05%	96.21%
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	88.23%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.60%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.48%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.42%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.03%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.64%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	82.55%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.20%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.09%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.98%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.84%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.74%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	80.05%	97.79%

Plants that contains it

• Humulus lupulus
• Premna odorata

Cross-Links

• PubChem: 163033704
• LOTUS: LTS0015651
• wikiData: Q105034876