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

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	f406d7d8-22f6-4acd-8395-f28894694042
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-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)OC)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)OC)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
InChI	InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)18(33)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-20(40-2)19(34)12-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChI Key	RMJYDWRKVAGFGZ-CPPDSBOHSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₀H₃₈O₁₅
Molecular Weight	638.60 g/mol
Exact Mass	638.22107050 g/mol
Topological Polar Surface Area (TPSA)	234.00 Å²
XlogP	-0.20

Synonyms

Top

AC1O52VJ

SCHEMBL5918043

DTXSID60424288

NSC729646

NSC-729646

(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3-hydroxy-4-methoxyphenyl)acrylate

.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl]-

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.53%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.31%	96.00%
CHEMBL3194	P02766	Transthyretin	94.95%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.59%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.44%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.23%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.16%	86.92%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.80%	80.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.69%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.67%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.04%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.34%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.76%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Fernandoa adenophylla

Firmiana simplex

Globularia davisiana

Globularia dumulosa

Globularia orientalis

Lamium purpureum

Leonurus persicus

Marrubium alysson