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]oxypropan-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

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Internal ID 866dd6cb-f3f4-4ad3-b4df-26f1bb537785
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]oxypropan-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(C)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(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)O)C
InChI InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-62-41(20)66-43-37(54)35(52)33(50)29(12-45)64-43)10-31(48)60-14-18(3)22-9-28(47)19(4)25(22)15-61-32(49)11-24-21(8-2)42(63-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(13-46)65-44/h7-8,16-19,22-25,28-30,33-38,41-47,50-55H,9-15H2,1-6H3
InChI Key XIWWQRZPJXTMEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64O23
Molecular Weight 961.00 g/mol
Exact Mass 960.38383828 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -2.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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]oxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.13% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.79% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 92.08% 91.49%
CHEMBL2581 P07339 Cathepsin D 90.96% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.94% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.46% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.56% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 88.45% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 87.13% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.53% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.12% 94.80%
CHEMBL2996 Q05655 Protein kinase C delta 85.84% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.45% 85.31%
CHEMBL340 P08684 Cytochrome P450 3A4 84.99% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.68% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.56% 95.83%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.49% 80.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.36% 86.92%
CHEMBL5028 O14672 ADAM10 82.14% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.08% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.02% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.14% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Jasminum nudiflorum

Cross-Links

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PubChem 73109663
LOTUS LTS0153296
wikiData Q105328786