Citrusin C

Details

• Internal ID: 6fa832f9-7494-4b3a-9ee8-ef3cb75561ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3
• InChI Key: VADSVXSGIFBZLI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 0.00

Synonyms

• Eugenol glucoside
• eugenol beta-d-glucopyranoside
• SCHEMBL17615401
• DTXSID00864846
• CHEBI:175167
• 2-Methoxy-4-(prop-2-en-1-yl)phenyl hexopyranoside
• 2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol
• 2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol

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	97.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.27%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.67%	95.89%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	85.57%	97.88%
CHEMBL3401	O75469	Pregnane X receptor	85.03%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.09%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.48%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	83.26%	90.20%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.94%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.91%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.91%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.13%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.51%	92.62%

Plants that contains it

• Aster koraiensis
• Brickellia veronicaefolia
• Carpesium macrocephalum
• Celosia argentea
• Chamaecyparis obtusa
• Cynoglossum gansuense
• Erigeron bonariensis
• Eupatorium glehnii
• Glinus lotoides
• Helichrysum arenarium
• Meehania urticifolia
• Melissa officinalis
• Monarda punctata
• Nepeta italica subsp. cadmea
• Ocimum tenuiflorum
• Oenanthe javanica
• Passiflora edulis
• Pedicularis densispica
• Perilla frutescens
• Picris conyzoides
• Picris hieracioides
• Pluchea indica
• Prunus mume
• Salvia officinalis
• Salvia trijuga
• Scoparia dulcis
• Scutellaria scandens
• Sedum sarmentosum

Cross-Links

• PubChem: 9945189
• LOTUS: LTS0047093
• wikiData: Q104375600