[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: c0a65108-4f34-4aec-a329-3604ac39d497
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1CC(C(C(C1O)O)O)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O
• InChI: InChI=1S/C30H38O14/c1-14-10-21(25(38)26(39)24(14)37)42-29-27(40)30(41-9-8-16-3-6-18(33)20(35)12-16)43-22(13-31)28(29)44-23(36)7-4-15-2-5-17(32)19(34)11-15/h2-7,11-12,14,21-22,24-35,37-40H,8-10,13H2,1H3/b7-4+/t14-,21-,22-,24+,25+,26-,27-,28-,29-,30-/m1/s1
• InChI Key: SOOWAABBROYZHA-JKSZLVAJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₄
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.22615588 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 0.30

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	99.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.70%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.44%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.57%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.40%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.07%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.94%	96.00%
CHEMBL3194	P02766	Transthyretin	89.30%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.09%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.35%	96.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.73%	96.37%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.60%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.11%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.81%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.44%	94.00%
CHEMBL4208	P20618	Proteasome component C5	81.10%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.37%	94.80%

Plants that contains it

• Ruellia tuberosa

Cross-Links

• PubChem: 101778645
• LOTUS: LTS0063843
• wikiData: Q105257079