(1S,4aS,5R,6S,7R,7aS)-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol

Details

• Internal ID: bd3fe6d0-c8b6-43e6-9ffe-8b387e5e1e0d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aS,5R,6S,7R,7aS)-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol
• SMILES (Canonical): CC1(C2C(C=COC2OC3C(C(C(C(O3)CO)O)O)O)C(C1O)O)O
• SMILES (Isomeric): C[C@]1([C@@H]2[C@H](C=CO[C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H24O10/c1-15(22)7-5(8(17)12(15)21)2-3-23-13(7)25-14-11(20)10(19)9(18)6(4-16)24-14/h2-3,5-14,16-22H,4H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12-,13-,14+,15+/m0/s1
• InChI Key: IFPSUYBBTSFRGH-YVSIISQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₁₀
• Molecular Weight: 364.34 g/mol
• Exact Mass: 364.13694696 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: -3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.71%	83.82%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.90%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.29%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.07%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.64%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.17%	97.09%

Plants that contains it

• Aronia melanocarpa
• Epacris impressa
• Malus sylvestris
• Oxydendrum arboreum
• Penstemon roseus
• Physostegia virginiana
• Vaccinium angustifolium
• Vaccinium corymbosum
• Vaccinium japonicum
• Vaccinium macrocarpon
• Vaccinium myrtillus
• Vaccinium uliginosum

Cross-Links

• PubChem: 162845885
• LOTUS: LTS0119408
• wikiData: Q104376052