(4S,5E,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

Details

• Internal ID: 50c41502-3651-497a-93bc-f859eca01a3d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (4S,5E,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC=C2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CC(=O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC/C=C/2\[C@@H](C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CC(=O)OC)O
• InChI: InChI=1S/C27H32O15/c1-37-18-9-13(3-5-17(18)29)4-6-20(30)39-8-7-14-15(10-21(31)38-2)16(25(35)36)12-40-26(14)42-27-24(34)23(33)22(32)19(11-28)41-27/h3-7,9,12,15,19,22-24,26-29,32-34H,8,10-11H2,1-2H3,(H,35,36)/b6-4+,14-7+/t15-,19+,22+,23-,24+,26-,27-/m0/s1
• InChI Key: HWTKLHMQRXNNDR-JBJPOTSGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₅
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.17412031 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: -1.00

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	98.52%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.23%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.37%	99.17%
CHEMBL3194	P02766	Transthyretin	92.36%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.41%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.39%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.53%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.48%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.34%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.23%	94.45%

Plants that contains it

• Jasminum lanceolarium

Cross-Links

• PubChem: 163072529
• LOTUS: LTS0201417
• wikiData: Q105034819