2''-Epifraxamoside

Details

• Internal ID: b38dbb46-f6f4-4ff7-ac62-770406dfe05e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: methyl (1S,3S,7S,12S,15R,16S,17S,18R,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate
• SMILES (Canonical): CC=C1C2CC(=O)OCC(OCC3C(C(C(C(O3)OC1OC=C2C(=O)OC)O)O)O)C4=CC(=C(C=C4)O)O
• SMILES (Isomeric): C/C=C/1\[C@@H]2CC(=O)OC[C@@H](OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]1OC=C2C(=O)OC)O)O)O)C4=CC(=C(C=C4)O)O
• InChI: InChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13-,17+,18+,20+,21-,22+,24-,25-/m0/s1
• InChI Key: QVUZRUJONIJRDT-ZDVSSOLQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₁₃
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16864101 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: -1.10

Synonyms

• CHEMBL4228853
• Methyl (1S,3S,7S,12S,15R,16S,17S,18R,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate

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	99.36%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.24%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	96.27%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.97%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.91%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.89%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.85%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.51%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.44%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.34%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.51%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.86%	99.17%

Plants that contains it

• Jasminum grandiflorum

Cross-Links

• PubChem: 11972585
• LOTUS: LTS0190341
• wikiData: Q105228938