methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | 62cd3689-730d-4a43-8f28-c08b644727a4 |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-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(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O |
SMILES (Isomeric) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O |
InChI | InChI=1S/C46H58O25/c1-4-22-23(24(42(61)62-3)17-65-43(22)71-46-38(59)36(57)34(55)29(16-47)67-46)15-32(53)64-18-30-40(69-31(52)10-7-20-5-8-25(48)27(50)13-20)41(70-45-37(58)35(56)33(54)19(2)66-45)39(60)44(68-30)63-12-11-21-6-9-26(49)28(51)14-21/h4-10,13-14,17,19,23,29-30,33-41,43-51,54-60H,11-12,15-16,18H2,1-3H3 |
InChI Key | NJIBYWMHTBDPCP-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H58O25 |
Molecular Weight | 1010.90 g/mol |
Exact Mass | 1010.32671733 g/mol |
Topological Polar Surface Area (TPSA) | 386.00 Ų |
XlogP | -1.70 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.56% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.55% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.15% | 96.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.09% | 86.92% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.99% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.66% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.63% | 94.73% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 92.20% | 80.78% |
CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.98% | 95.17% |
CHEMBL3194 | P02766 | Transthyretin | 89.82% | 90.71% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.32% | 94.80% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.95% | 95.83% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.98% | 96.90% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.56% | 97.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.01% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
Jasminum nudiflorum |
PubChem | 85381265 |
LOTUS | LTS0085792 |
wikiData | Q105180145 |