Cimidahurnine

Details

• Internal ID: af0103e2-18d3-4a13-8cfc-ccdb34df3e67
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)CO)O)O)O)O
• InChI: InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2
• InChI Key: QOGCASCQGJEYDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₈
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.11581759 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.30

Synonyms

• Cimidahurinin; Cimidahurinine
• MEGxp0_000097
• ACon1_000680
• NCGC00169464-01

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	98.93%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.11%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.05%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	89.73%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	85.88%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.66%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.32%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.83%	99.15%
CHEMBL3194	P02766	Transthyretin	83.50%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.39%	95.78%

Plants that contains it

• Actaea cimicifuga
• Actaea racemosa
• Iodes cirrhosa
• Rhododendron latoucheae
• Smilax glabra

Cross-Links

• PubChem: 23928092
• LOTUS: LTS0036783
• wikiData: Q104400190