Sinapic acid

Details

• Internal ID: eee8718a-642c-43ab-83f4-c59d260f63cb
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids
• IUPAC Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC(=O)O
• InChI: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)
• InChI Key: PCMORTLOPMLEFB-UHFFFAOYSA-N
• Popularity: 786 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.50

Synonyms

• 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
• UNII-P0I60993EC
• CHEBI:77131
• MFCD00004401
• NSC-59261
• (EZ)-sinapic acid
• DTXSID40862129
• PCMORTLOPMLEFB-UHFFFAOYSA-N
• HMS3372O09
• BCP25316
• 3,5-dimethoxy4-hydroxycinnamic acid
• AC7708
• AKOS028109907
• 3,5-dimethoxy-4-hydroxy-cinnamic acid
• SY018287
• D1765
• D2932
• FT-0614637
• Sinapinic acid;3,5-Dimethoxy-4-hydroxycinnamic acid
• Q27146675
• 4-Hydroxy-3,5-dimethoxycinnamic Acid, Predominantly trans

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.48%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.41%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.09%	96.09%
CHEMBL3194	P02766	Transthyretin	89.05%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.24%	99.17%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	80.54%	98.21%

Plants that contains it

• Arabidopsis thaliana
• Avena sativa
• Brassica juncea
• Brassica napus
• Citrus × aurantium
• Glechoma hederacea
• Hordeum vulgare
• Isodon japonicus
• Juglans regia
• Lithospermum erythrorhizon
• Olea europaea
• Oxalis pes-caprae
• Phaseolus vulgaris
• Posidonia oceanica
• Prunus domestica
• Pterogyne nitens
• Sabia japonica
• Secale cereale
• Theobroma cacao
• Triticum turgidum subsp. durum
• Vincetoxicum hirundinaria subsp. hirundinaria
• Vitis vinifera
• Zea mays

Cross-Links

• PubChem: 10743
• LOTUS: LTS0275766
• wikiData: Q27146675