Fraxinuacidoside

Details

• Internal ID: 184f5617-bcf2-4f26-bc34-8779eb47e2d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid
• SMILES (Canonical): CC1=C(C(C(CC1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C3C=C(COC3C=C(C)C(=O)O)C
• SMILES (Isomeric): CC1=C(C([C@H](CC1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)[C@@H]3C=C(CO[C@@H]3/C=C(/C)\C(=O)O)C
• InChI: InChI=1S/C25H38O9/c1-12-8-15(16(32-11-12)9-14(3)23(30)31)19-13(2)6-7-18(25(19,4)5)34-24-22(29)21(28)20(27)17(10-26)33-24/h8-9,15-18,20-22,24,26-29H,6-7,10-11H2,1-5H3,(H,30,31)/b14-9-/t15-,16-,17-,18+,20-,21+,22-,24+/m1/s1
• InChI Key: FZWWJIXYNHHIJI-OFULADLDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₉
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.25158279 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.30

Synonyms

• CHEMBL224070
• (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid

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	98.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.12%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.68%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.75%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.18%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.10%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.84%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.41%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.54%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.10%	95.89%

Plants that contains it

• Fraxinus sieboldiana

Cross-Links

• PubChem: 16681233
• LOTUS: LTS0184216
• wikiData: Q105005218