luzonoid C

Details

• Internal ID: 199f04da-da41-4da3-b10b-08de7eab9a2e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C=CC3=CC=C(C=C3)O)O)O)C(=CO1)CO
• SMILES (Isomeric): CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)C(=CO1)CO
• InChI: InChI=1S/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(27)24(22,30)13-32-20(28)8-5-15-3-6-17(26)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5+/t18-,19+,22-,23+,24-/m1/s1
• InChI Key: QDYVLLOYMJYQAA-JSZXBXORSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₉
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18898253 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 1.20

Synonyms

• SCHEMBL418654
• CHEMBL520163

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	96.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.71%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.88%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	94.78%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	94.21%	97.79%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.38%	89.00%
CHEMBL206	P03372	Estrogen receptor alpha	91.85%	97.64%
CHEMBL242	Q92731	Estrogen receptor beta	91.47%	98.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.85%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.02%	89.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.43%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.64%	94.45%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.59%	94.97%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.62%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.45%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.00%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.84%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.72%	85.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.82%	94.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.30%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.27%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.14%	97.21%

Plants that contains it

• Viburnum luzonicum

Cross-Links

• PubChem: 11225016
• LOTUS: LTS0205972
• wikiData: Q105219045