(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5S,6R,7S,7aR)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 30b76747-44d0-452b-8137-c0f032a6ec9a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5S,6R,7S,7aR)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(C=COC2OC3C(C(C(C(O3)CO)O)O)O)C(C1O)O
• SMILES (Isomeric): C[C@H]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
• InChI: InChI=1S/C15H24O9/c1-5-8-6(10(18)9(5)17)2-3-22-14(8)24-15-13(21)12(20)11(19)7(4-16)23-15/h2-3,5-21H,4H2,1H3/t5-,6-,7+,8+,9+,10-,11+,12-,13+,14-,15-/m0/s1
• InChI Key: PVNCIZYCWIYOJP-HWUITXLLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₉
• Molecular Weight: 348.34 g/mol
• Exact Mass: 348.14203234 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -1.90

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%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.93%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.96%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.08%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	80.95%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.86%	95.83%

Plants that contains it

• Asystasia intrusa

Cross-Links

• PubChem: 154496147
• LOTUS: LTS0201301
• wikiData: Q105215528