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

Details

• Internal ID: f5fd99c9-094b-40f5-8829-56312e844864
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 5-ethylidene-4-[2-[[5-[1-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[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)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
• SMILES (Isomeric): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
• InChI: InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-63-41(20)67-43-37(55)35(53)33(51)29(12-46)65-43)9-31(49)61-14-19(11-45)22-8-28(48)18(3)25(22)15-62-32(50)10-24-21(7-2)42(64-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(13-47)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3
• InChI Key: DHWFTDJZMBRGBH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₄O₂₄
• Molecular Weight: 977.00 g/mol
• Exact Mass: 976.37875290 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -3.20

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	98.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.79%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.41%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.83%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.48%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.04%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.58%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.65%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.33%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.41%	98.95%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.33%	80.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.16%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.55%	85.14%
CHEMBL5028	O14672	ADAM10	81.49%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.09%	94.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.07%	95.64%
CHEMBL5255	O00206	Toll-like receptor 4	80.85%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.77%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	80.67%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.40%	95.89%

Plants that contains it

• Jasminum sambac

Cross-Links

• PubChem: 162978406
• LOTUS: LTS0056502
• wikiData: Q104980941