[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 3165c872-61e3-40af-b725-4bf48fe05601
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1=CC(=O)CC(C1COC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)O)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC([C@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O)O)O)(C)C
• InChI: InChI=1S/C27H36O11/c1-14-8-16(28)11-27(2,3)17(14)12-37-26-25(33)24(32)23(31)20(38-26)13-36-21(29)7-6-15-9-18(34-4)22(30)19(10-15)35-5/h6-10,17,20,23-26,30-33H,11-13H2,1-5H3/b7-6+/t17-,20+,23+,24-,25+,26+/m0/s1
• InChI Key: SGHMUAWQXUYUAJ-JALQXBGLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₁₁
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.22576196 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 0.90

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	99.66%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.95%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.38%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.37%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.57%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.39%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.94%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.81%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.68%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.91%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.59%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.86%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.58%	96.21%
CHEMBL1871	P10275	Androgen Receptor	82.22%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.76%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.72%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.40%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.66%	96.61%
CHEMBL4208	P20618	Proteasome component C5	80.46%	90.00%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.34%	98.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

• Gardenia jasminoides

Cross-Links

• PubChem: 102596098
• LOTUS: LTS0022160
• wikiData: Q105252321