Tarennoside

Details

• Internal ID: e8960964-1462-4513-87be-fe79238d87b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
• SMILES (Canonical): C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C=O)CO
• SMILES (Isomeric): C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)CO
• InChI: InChI=1S/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
• InChI Key: CSSBAEZXGJABKW-SWZHBTMOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₉
• Molecular Weight: 358.34 g/mol
• Exact Mass: 358.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -2.70

Synonyms

• 61081-59-2
• CHEBI:9403
• CHEMBL482603
• C11654
• (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
• AC1L4ANK
• DTXSID00209955
• Q27108382
• (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
• Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7- (hydroxymethyl)-, (1S,4aS,7aS)-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.69%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.79%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.65%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.60%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.04%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.55%	86.92%
CHEMBL4208	P20618	Proteasome component C5	80.28%	90.00%

Plants that contains it

• Gardenia jasminoides
• Genipa americana

Cross-Links

• PubChem: 182279
• LOTUS: LTS0166419
• wikiData: Q27108382