CID 15726439

Details

• Internal ID: 347afee3-d3a8-4205-a01e-a4c1f1bfeb3c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: methyl (1S,6S,7R)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1(C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@]1([C@H](CC2C1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C17H26O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6?,8-,9+,10?,11-,12+,13-,15+,16+,17+/m1/s1
• InChI Key: VIXATJMNFXMPDC-BEZJANDHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₁₁
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.14751164 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -2.60

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	97.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.13%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.57%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.31%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.40%	85.14%
CHEMBL4208	P20618	Proteasome component C5	89.01%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.18%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.94%	91.24%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.00%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.11%	94.45%
CHEMBL5028	O14672	ADAM10	81.91%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.71%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.64%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.26%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.96%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.95%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.52%	96.61%

Plants that contains it

• Lamium album
• Lippia origanoides
• Pedicularis artselaeri
• Pedicularis muscicola
• Pedicularis verticillata
• Plantago sempervirens

Cross-Links

• PubChem: 15726439
• LOTUS: LTS0207641
• wikiData: Q104399973