[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 4057df0f-772e-49ca-ba09-e8f4afefb004
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H36O14/c1-3-4-16-6-9-20(21(12-16)39-2)43-28-26(36)25(35)24(34)22(44-28)13-40-29-27(37)30(38,15-42-29)14-41-23(33)10-7-17-5-8-18(31)19(32)11-17/h3,5-12,22,24-29,31-32,34-38H,1,4,13-15H2,2H3/b10-7+/t22-,24+,25+,26-,27+,28-,29-,30-/m1/s1
• InChI Key: DLOXQNKQILRKCN-YWZWXIOZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₄
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.21050582 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.40

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	99.64%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.84%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.57%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.57%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.41%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.62%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.78%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.30%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.16%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.11%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.33%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.56%	80.78%
CHEMBL4208	P20618	Proteasome component C5	85.11%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.97%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.83%	96.90%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.56%	89.62%
CHEMBL3194	P02766	Transthyretin	80.92%	90.71%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.33%	82.50%
CHEMBL5957	P21589	5'-nucleotidase	80.03%	97.78%

Plants that contains it

• Baccharis dracunculifolia

Cross-Links

• PubChem: 163048570
• LOTUS: LTS0076127
• wikiData: Q104984556