Shomaside D

Details

• Internal ID: 9994f187-9362-4746-bac8-f92cf9a9c2bb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-2-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-4-oxobutanoic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC(CC2=CC=C(C=C2)O)(C(C(=O)OC)O)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC(CC2=CC=C(C=C2)O)(C(C(=O)OC)O)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C28H32O15/c1-39-18-11-14(5-9-17(18)41-26-23(34)22(33)21(32)19(13-29)42-26)6-10-20(31)43-28(27(37)38,24(35)25(36)40-2)12-15-3-7-16(30)8-4-15/h3-11,19,21-24,26,29-30,32-35H,12-13H2,1-2H3,(H,37,38)/b10-6+/t19-,21-,22+,23-,24?,26-,28?/m1/s1
• InChI Key: SWZFUPSKOHNPFU-JUHWEFMQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.17412031 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 0.30

Synonyms

• CHEMBL1096592

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.64%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.39%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.10%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.98%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.53%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.10%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.48%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.31%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	88.06%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	87.12%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.66%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.21%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.20%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	86.15%	91.49%
CHEMBL3194	P02766	Transthyretin	83.40%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.94%	89.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.66%	96.90%
CHEMBL1255126	O15151	Protein Mdm4	80.50%	90.20%

Plants that contains it

• Actaea dahurica

Cross-Links

• PubChem: 46209908
• LOTUS: LTS0246032
• wikiData: Q105262991