[6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 5d412fdf-d703-44a4-a945-29398c4088ce
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
• SMILES (Isomeric): CC1CC(CC2=C1C(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O
• InChI: InChI=1S/C35H36O12/c1-19-14-26(16-22-15-25(38)17-27(39)31(19)22)45-35-33(43)32(42)34(47-30(41)13-7-21-4-10-24(37)11-5-21)28(46-35)18-44-29(40)12-6-20-2-8-23(36)9-3-20/h2-13,15,17,19,26,28,32-39,42-43H,14,16,18H2,1H3/b12-6+,13-7+
• InChI Key: HSSDDGQDMDJKGU-PWHKKFIBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆O₁₂
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.22067658 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 4.00

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	99.25%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.58%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.01%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.27%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.00%	89.00%
CHEMBL4208	P20618	Proteasome component C5	91.57%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL3194	P02766	Transthyretin	90.61%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.54%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.29%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.87%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.74%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.37%	94.45%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.15%	85.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.87%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.87%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.60%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.11%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	81.07%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.23%	100.00%

Plants that contains it

• Aloe ferox

Cross-Links

• PubChem: 5317340
• NPASS: NPC117861
• LOTUS: LTS0096371
• wikiData: Q105110388