Nudifloside D

Details

• Internal ID: 59f51cbe-abaf-43e4-9dcc-e5d3c8f1a690
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2S,3S,5S)-3-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(CC(C3C(C)CO)O)C
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H](C[C@@H]([C@H]3[C@@H](C)CO)O)C
• InChI: InChI=1S/C27H42O13/c1-5-14-15(7-20(31)37-10-16-12(2)6-18(30)21(16)13(3)8-28)17(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)19(9-29)39-27/h5,11-13,15-16,18-19,21-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13-,15-,16+,18-,19+,21-,22+,23-,24+,26-,27-/m0/s1
• InChI Key: HMVRPFGHXCDNLO-CFIFTEHKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₁₃
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.26254139 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -0.80

Synonyms

• 454212-54-5
• methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2S,3S,5S)-3-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.13%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.33%	97.53%
CHEMBL2996	Q05655	Protein kinase C delta	89.63%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.72%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.08%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.00%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.40%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.27%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.02%	95.83%
CHEMBL5028	O14672	ADAM10	84.61%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.40%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.47%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.01%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.26%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.36%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.36%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.35%	89.34%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.03%	91.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.51%	94.80%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 102510590
• LOTUS: LTS0211454
• wikiData: Q105030705