[(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

Details

• Internal ID: b198bfa0-6b46-40f6-80b7-c64b985839be
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(1R,4aR,6R,7S,7aR)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC1C2C(CC(C2(CO)O)OC(=O)C=CC3=CC=C(C=C3)O)C(=CO1)CO
• SMILES (Isomeric): CC(C)CC(=O)O[C@@H]1[C@@H]2[C@@H](C[C@H]([C@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)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(24(22,30)13-26)32-20(28)8-5-15-3-6-17(27)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-/m0/s1
• InChI Key: RJHVTZAZDRWBJX-LBULPHINSA-N
• Popularity: 0 references 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

There are no found synonyms.

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	97.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.08%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL206	P03372	Estrogen receptor alpha	92.95%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.24%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.20%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	92.16%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	91.58%	97.79%
CHEMBL242	Q92731	Estrogen receptor beta	91.44%	98.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.30%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.94%	83.82%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.68%	89.62%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.16%	89.67%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.29%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.64%	85.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.01%	86.92%
CHEMBL268	P43235	Cathepsin K	81.96%	96.85%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.22%	94.97%
CHEMBL340	P08684	Cytochrome P450 3A4	80.81%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.50%	95.50%

Plants that contains it

• Viburnum luzonicum

Cross-Links

• PubChem: 163189238
• LOTUS: LTS0254661
• wikiData: Q105237477