2'-Epifraxamoside

Details

• Internal ID: 9fccb103-f771-409b-b33c-27757f427d05
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (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-carboxylic acid
• SMILES (Canonical): CC=C1C2CC(=O)OCC(OCC3C(C(C(C(O3)OC1OC=C2C(=O)O)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)O)O)O)O)C4=CC(=C(C=C4)O)O
• InChI: InChI=1S/C24H28O13/c1-2-11-12-6-18(27)34-8-16(10-3-4-14(25)15(26)5-10)33-9-17-19(28)20(29)21(30)24(36-17)37-23(11)35-7-13(12)22(31)32/h2-5,7,12,16-17,19-21,23-26,28-30H,6,8-9H2,1H3,(H,31,32)/b11-2+/t12-,16+,17+,19+,20-,21+,23-,24-/m0/s1
• InChI Key: HYGUFHOLLCKYHM-BASFMAEZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₁₃
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.15299094 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -1.40

Synonyms

• 2'-Epifraxamoside
• BDBM50378457

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	98.21%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.09%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.26%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.59%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	92.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.06%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.01%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.45%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.79%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.18%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	95.89%

Plants that contains it

• Jasminum grandiflorum

Cross-Links

• PubChem: 16750858
• LOTUS: LTS0071060
• wikiData: Q105035310