Luzonial A

Details

• Internal ID: 62c128e0-9be9-4c3a-ac83-0fdba518e937
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(3S,3aS,4S,6S,6aS)-3,6a-dihydroxy-4-(3-oxoprop-1-en-2-yl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C=C(C=O)C1CC(C2(C1C(OC2)O)O)OC(=O)C=CC3=CC=C(C=C3)O
• SMILES (Isomeric): C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O
• InChI: InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2/b7-4+/t14-,15+,17-,18+,19+/m1/s1
• InChI Key: HJTBDPQCVMXWMZ-AQSJNEJESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.80

Synonyms

• (1S,3aS,4S,6S,6aS)-1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• CHEBI:66598
• Q27135213
• [(3S,3aS,4S,6S,6aS)-3,6a-dihydroxy-4-(3-oxoprop-1-en-2-yl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6-yl] (E)-3-(4-hydroxyphenyl)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	98.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.93%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.85%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.47%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.70%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.58%	89.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.80%	92.94%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	86.00%	94.97%
CHEMBL340	P08684	Cytochrome P450 3A4	83.73%	91.19%
CHEMBL3194	P02766	Transthyretin	83.42%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.53%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.50%	91.49%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.06%	97.28%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.37%	85.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.23%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.09%	100.00%

Plants that contains it

• Viburnum luzonicum

Cross-Links

• PubChem: 9548907
• LOTUS: LTS0140020
• wikiData: Q27135213