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

Details

• Internal ID: 180b3c80-c88f-4b0a-b712-07012123a1fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (1S,4aS,5R,6R,7S,7aR)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,6,7-tetrol
• SMILES (Canonical): C1=COC(C2C1(C(C(C2(CO)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1=CO[C@H]([C@@H]2[C@@]1([C@@H]([C@H]([C@]2(CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C15H24O12/c16-3-5-6(18)7(19)8(20)12(26-5)27-13-9-14(23,1-2-25-13)10(21)11(22)15(9,24)4-17/h1-2,5-13,16-24H,3-4H2/t5-,6-,7+,8-,9-,10-,11-,12+,13+,14+,15-/m1/s1
• InChI Key: GZBWBULYVYCYCC-ZLRAMCDWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₁₂
• Molecular Weight: 396.34 g/mol
• Exact Mass: 396.12677620 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: -4.70

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	96.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.55%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.45%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.40%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.68%	94.45%

Plants that contains it

• Dolichandra cynanchoides

Cross-Links

• PubChem: 163002224
• LOTUS: LTS0205420
• wikiData: Q104909951