Phlomuroside

Details

• Internal ID: 085c1cce-f003-4719-b910-6fe8a0f089c9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC(C=CC12C(CC(CC1(O2)C)O)(C)C)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C[C@H](/C=C/[C@@]12[C@@](O1)(C[C@H](CC2(C)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1
• InChI Key: RIUMIKAUMHZQMP-IQUVFKTMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₈
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.20971797 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: -0.50

Synonyms

• CHEBI:69851
• CHEMBL1814430
• Q27138190
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol

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	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.45%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.75%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.16%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.05%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	84.75%	83.82%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.43%	95.83%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.97%	92.32%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.11%	97.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.90%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.31%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.03%	95.89%

Plants that contains it

• Bunias orientalis
• Crotalaria trichotoma
• Hemerocallis fulva
• Phlomis aurea
• Sanicula lamelligera

Cross-Links

• PubChem: 637144
• LOTUS: LTS0091540
• wikiData: Q27138190