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

Details

• Internal ID: 0a22bb05-5e53-446c-8838-e171bcd8a210
• 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,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)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)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
• InChI: InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23-,24+,25+,26+,27+,28+,29-/m0/s1
• InChI Key: FBSKJMQYURKNSU-SHHXCPTCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₅
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.20542044 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.50

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	99.72%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.25%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.58%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.60%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.96%	94.73%
CHEMBL3194	P02766	Transthyretin	92.79%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.61%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.89%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.85%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.02%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.36%	80.78%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.61%	96.37%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.15%	91.71%

Plants that contains it

• Acanthus ebracteatus
• Acanthus ilicifolius
• Amphilophium crucigerum
• Asystasia gangetica subsp. micrantha
• Barleria lupulina
• Barleria prionitis
• Barleria strigosa
• Chelone obliqua
• Conandron ramondioides
• Dolichandrone serrulata
• Fernandoa adenophylla
• Firmiana simplex
• Fraxinus americana
• Fraxinus angustifolia subsp. oxycarpa
• Globularia trichosantha
• Jasminum nudiflorum
• Kigelia africana
• Lamium garganicum
• Lamium purpureum
• Lippia alba
• Lysionotus pauciflorus
• Magnolia officinalis
• Markhamia lutea
• Markhamia stipulata
• Newbouldia laevis
• Penstemon gentianoides
• Phlomis grandiflora
• Plantago patagonica
• Prostanthera melissifolia
• Recordia reitzii
• Santisukia kerrii
• Scrophularia ningpoensis
• Scrophularia nodosa
• Stachys byzantina
• Strobilanthes cusia
• Volkameria inermis

Cross-Links

• PubChem: 154496101
• LOTUS: LTS0178188
• wikiData: Q104992911