Decursidate

Details

• Internal ID: 8f97d37e-0aa6-4afa-80c0-e5599235b00e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC(C2=CC=C(C=C2)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](C2=CC=C(C=C2)O)O)O
• InChI: InChI=1S/C18H18O6/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,16,19-21H,11H2,1H3/b9-3+/t16-/m1/s1
• InChI Key: CLQSQZGNPFWGAE-UOWSJYKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.30

Synonyms

• 272122-56-2
• [(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• HY-N3701
• AKOS040761585
• FS-8710
• CS-0024084

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	98.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.77%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.64%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.62%	99.17%
CHEMBL3194	P02766	Transthyretin	93.52%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.66%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.60%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.10%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.03%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.32%	99.15%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.76%	89.50%
CHEMBL2581	P07339	Cathepsin D	82.71%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.07%	95.89%

Plants that contains it

• Acalypha indica
• Angelica decursiva
• Geranium thunbergii
• Ligularia atroviolacea
• Ligularia hodgsonii
• Ligularia intermedia
• Ligularia macrophylla
• Ligularia thyrsoidea
• Ligularia vellerea
• Phyllanthus amarus
• Phyllanthus flexuosus

Cross-Links

• PubChem: 102004630
• LOTUS: LTS0168695
• wikiData: Q105240132