2-(hydroxymethyl)-6-[[5-hydroxy-7-methyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: c3574b71-3e39-4d71-b7c7-0e2934ae8ac4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[5-hydroxy-7-methyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1=CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): CC1=CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
• InChI: InChI=1S/C21H32O14/c1-7-4-10(24)21(35-20-17(30)15(28)13(26)9(6-23)33-20)2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)8(5-22)32-19/h2-4,8-20,22-30H,5-6H2,1H3
• InChI Key: GEKIUWZJPXHAEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₁₄
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.17920569 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: -4.40

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	94.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.59%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	89.51%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.41%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.92%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.05%	89.00%

Plants that contains it

• Lamium galeobdolon

Cross-Links

• PubChem: 162985781
• LOTUS: LTS0133464
• wikiData: Q105007205