(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Details

• Internal ID: d5dc1cc7-722c-4b1b-ae7f-730154ded5d8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
• SMILES (Canonical): C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O
• SMILES (Isomeric): C1[C@H](N=C(C=C1/C=C/N2[C@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,36-37,39-41H,10-11,14H2,(H,42,43)(H,44,45)(H,46,47)/b6-3+,8-7+/t20-,22+,25+,27+,28-,29+,33+/m0/s1
• InChI Key: YGLDJHLOOPYMED-ALAGVQDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₂N₂O₁₅
• Molecular Weight: 696.60 g/mol
• Exact Mass: 696.18026832 g/mol
• Topological Polar Surface Area (TPSA): 273.00 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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.65%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	97.50%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.61%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.18%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.76%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.86%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.78%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.40%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL3891	P07384	Calpain 1	86.16%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.63%	99.23%
CHEMBL3194	P02766	Transthyretin	85.05%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.31%	97.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.17%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	82.60%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.53%	89.62%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.47%	80.78%

Plants that contains it

• Basella alba

Cross-Links

• PubChem: 101105497
• LOTUS: LTS0211056
• wikiData: Q104375806