[(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

Details

• Internal ID: d9c9d0ce-4cad-489d-ad5f-f265a9cfa10e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[[(1S,4aR,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
• SMILES (Canonical): CC1CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C(=CCCC(=CCO)C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C(=C/CC/C(=C/CO)/C)/C)O
• InChI: InChI=1S/C26H38O11/c1-14(8-10-27)5-4-6-16(3)23(32)36-22-21(31)20(30)18(12-29)35-25(22)37-24-19-15(2)7-9-26(19,33)17(11-28)13-34-24/h6,8,11,13,15,18-22,24-25,27,29-31,33H,4-5,7,9-10,12H2,1-3H3/b14-8+,16-6+/t15-,18-,19+,20-,21+,22-,24+,25+,26+/m1/s1
• InChI Key: FFZCDGYEKMZAKW-QAHUKNQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₁
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24141202 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 1.00

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	97.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.07%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.96%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.65%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.07%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.92%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.83%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.41%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.39%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.11%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.83%	95.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.62%	94.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.74%	96.21%
CHEMBL4208	P20618	Proteasome component C5	82.64%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.52%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.36%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.14%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.79%	91.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.79%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.57%	92.32%

Plants that contains it

• Penstemon barrettiae

Cross-Links

• PubChem: 101677405
• LOTUS: LTS0079857
• wikiData: Q104994748