Sibirate

Details

• Internal ID: aa5707cd-d806-43a6-9af9-76ea973929bd
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC(C(C(C(CO)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C16H22O9/c1-24-13-6-9(2-4-10(13)18)3-5-14(21)25-8-12(20)16(23)15(22)11(19)7-17/h2-6,11-12,15-20,22-23H,7-8H2,1H3/b5-3+/t11-,12+,15-,16-/m1/s1
• InChI Key: DTJLOZXIIDPIFA-OUOAPTIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₉
• Molecular Weight: 358.34 g/mol
• Exact Mass: 358.12638228 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.30

Synonyms

• Glucityl ferulate
• 152338-47-1
• D-Glucitol, 1-((2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)
• D-Glucitol, 1-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (E)-
• [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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	97.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.89%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.78%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.72%	99.17%
CHEMBL3194	P02766	Transthyretin	90.55%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.99%	89.62%
CHEMBL4208	P20618	Proteasome component C5	86.24%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.19%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.82%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.83%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.48%	94.73%

Plants that contains it

• Sibiraea angustata

Cross-Links

• PubChem: 6450162
• LOTUS: LTS0253389
• wikiData: Q104988835