beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-

Details

• Internal ID: e215ee0a-f712-4561-b39d-50a71ef64995
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O
• InChI: InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3
• InChI Key: WLWAYPFRKDSFCL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₅
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.23672056 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 0.10

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	99.41%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.72%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.74%	96.00%
CHEMBL3194	P02766	Transthyretin	95.34%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.70%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.59%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.55%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.25%	91.49%
CHEMBL2581	P07339	Cathepsin D	85.73%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.89%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.25%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.28%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.90%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.78%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.29%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.21%	80.78%

Plants that contains it

• Acanthus ebracteatus
• Ajuga decumbens
• Buddleja davidii
• Clerodendrum formicarum
• Fernandoa adenophylla
• Galeopsis pubescens
• Isodon sculponeatus
• Jacaranda caucana
• Marrubium alysson
• Marrubium velutinum
• Pedicularis artselaeri
• Pedicularis densispica
• Pedicularis plicata
• Pedicularis rex
• Penstemon centranthifolius
• Penstemon gentianoides
• Phlomis armeniaca
• Phlomoides hamosa
• Plantago lanceolata
• Plantago major
• Prostanthera melissifolia
• Scutellaria albida
• Scutellaria baicalensis
• Sideritis ozturkii
• Stachys byzantina
• Verbascum macrurum
• Veronica anagallis-aquatica

Cross-Links

• PubChem: 72725940
• LOTUS: LTS0108163
• wikiData: Q105308297