methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 901f6fcb-e6d5-4743-a11b-56c04a455c76
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]-2-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(C(CC3C(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@H](C[C@H]3[C@@H](C)CO)O)C
• InChI: InChI=1S/C27H42O13/c1-5-14-16(7-21(31)37-10-17-13(3)19(30)6-15(17)12(2)8-28)18(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)20(9-29)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13+,15-,16-,17+,19-,20+,22+,23-,24+,26-,27-/m0/s1
• InChI Key: XNIRCYGLGZSLPW-ULTXLVHWSA-N
• Popularity: 0 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

There are no found synonyms.

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	98.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.97%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.37%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.88%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.01%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.49%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.83%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	86.08%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.74%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.62%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	83.80%	91.49%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.49%	80.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.10%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.09%	94.80%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.99%	86.92%
CHEMBL5028	O14672	ADAM10	82.14%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.55%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.16%	85.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.54%	97.53%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.14%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.05%	94.33%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 102510583
• LOTUS: LTS0148808
• wikiData: Q105331694