Methyl (4R,5E,6R)-4-[2-[[(2S,3R,4R,5S,6R)-6-[[(3S,3aR,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | b9b4c831-78d5-4765-83c4-62593fc36339 |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | methyl (4R,5E,6R)-4-[2-[[(2S,3R,4R,5S,6R)-6-[[(3S,3aR,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5R,6S)-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)OC45COC(C4COC5C6=CC(=C(C=C6)O)OC)C7=CC(=C(C=C7)O)OC)O)O)O |
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@@H]([C@H](O3)O[C@@]45CO[C@H]([C@@H]4CO[C@H]5C6=CC(=C(C=C6)O)OC)C7=CC(=C(C=C7)O)OC)O)O)O |
InChI | InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+/t21-,23+,28+,29+,31+,32+,33-,34-,35+,36+,37+,38+,40-,41-,42-,43+/m1/s1 |
InChI Key | URBPIXMUXQEKHZ-AHVCFWKNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H54O22 |
Molecular Weight | 922.90 g/mol |
Exact Mass | 922.31067335 g/mol |
Topological Polar Surface Area (TPSA) | 318.00 Ų |
XlogP | -2.20 |
Sambacolignoside |
114449-12-6 |
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 | 99.57% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.69% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.64% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.14% | 86.92% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.85% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.01% | 95.83% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.31% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.77% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
CHEMBL5028 | O14672 | ADAM10 | 88.09% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 86.64% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.33% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.15% | 97.14% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.74% | 90.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.79% | 92.62% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.12% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.72% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.32% | 95.89% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.16% | 89.62% |
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 sambac |
PubChem | 133562314 |
LOTUS | LTS0120246 |
wikiData | Q105277647 |