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

Details

• Internal ID: fa3185f2-8ade-42ef-9a7c-081ff1334b4e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5Z,6S)-4-[2-[[(1R,2S,3S,5S)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-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(CO)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]3C(CO)CO)O)C
• InChI: InChI=1S/C27H42O14/c1-4-14-16(6-21(32)38-10-17-12(2)19(31)5-15(17)13(7-28)8-29)18(25(36)37-3)11-39-26(14)41-27-24(35)23(34)22(33)20(9-30)40-27/h4,11-13,15-17,19-20,22-24,26-31,33-35H,5-10H2,1-3H3/b14-4-/t12-,15+,16-,17-,19-,20+,22+,23-,24+,26-,27-/m0/s1
• InChI Key: ZVTBPVGTFNEYQP-BQNSMIOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₁₄
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.25745601 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: -2.00

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	98.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.95%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.93%	91.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.83%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	88.70%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	88.09%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.00%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.00%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.80%	94.80%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.77%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.13%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.87%	86.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.33%	80.33%
CHEMBL2581	P07339	Cathepsin D	83.94%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	83.03%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.68%	85.14%
CHEMBL5028	O14672	ADAM10	81.49%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.09%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.77%	96.90%

Plants that contains it

• Jasminum mesnyi

Cross-Links

• PubChem: 162923998
• LOTUS: LTS0161744
• wikiData: Q105384581