(1S,4aR,5R,7S,7aR)-4,7-dimethyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol

Details

• Internal ID: dca5ace1-9b37-438d-b7f5-454e7ea0c239
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aR,5R,7S,7aR)-4,7-dimethyl-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol
• InChI: InChI=1S/C16H26O10/c1-6-5-24-14(12-15(2,22)3-8(18)16(6,12)23)26-13-11(21)10(20)9(19)7(4-17)25-13/h5,7-14,17-23H,3-4H2,1-2H3/t7-,8+,9+,10+,11-,12+,13+,14-,15-,16+/m0/s1
• InChI Key: IPTRSKQQZMUJQM-DUBWXSNJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₁₀
• Molecular Weight: 378.37 g/mol
• Exact Mass: 378.15259702 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: -3.40

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	93.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.37%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.39%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.57%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.48%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.19%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.12%	95.89%

Plants that contains it

• Lamium purpureum

Cross-Links

• PubChem: 154496869
• LOTUS: LTS0176824
• wikiData: Q105117484