[5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: c02bf585-e5ef-47a0-aee0-6d98f562f129
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 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)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)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)O)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-15-25(41)27(43)29(45)35(51-15)54-32-30(46)34(48-10-9-17-4-7-22(47-2)20(38)12-17)52-23(14-50-33-28(44)26(42)21(39)13-49-33)31(32)53-24(40)8-5-16-3-6-18(36)19(37)11-16/h3-8,11-12,15,21,23,25-39,41-46H,9-10,13-14H2,1-2H3
• InChI Key: RPWWVBMXYOQTAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.70

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%
CHEMBL1951	P21397	Monoamine oxidase A	98.60%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.29%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.67%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.03%	89.00%
CHEMBL3194	P02766	Transthyretin	91.87%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.35%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.57%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.47%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.19%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.15%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.50%	80.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.71%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.47%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.14%	97.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.08%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.85%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.49%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.38%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.44%	96.95%

Plants that contains it

• Scrophularia scopolii
• Verbascum thapsus

Cross-Links

• PubChem: 162952008
• LOTUS: LTS0171432
• wikiData: Q105243105