methyl (4S,5E,6S)-4-[2-[(2S)-2-[(1R,2S,3R,4R)-2-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | fcbd372a-39a6-41c9-8d6c-351622b3e051 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
IUPAC Name | methyl (4S,5E,6S)-4-[2-[(2S)-2-[(1R,2S,3R,4R)-2-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-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)OCC(CO)C3CC(C(C3COC(=O)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)C)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC |
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](CO)[C@@H]3C[C@H]([C@@H]([C@H]3COC(=O)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)C)OC(=O)C[C@@H]\6C(=CO[C@H](/C6=C/C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC |
InChI | InChI=1S/C61H86O34/c1-8-26-30(34(53(78)81-5)21-86-56(26)93-59-50(75)47(72)44(69)38(16-63)90-59)12-41(66)84-19-25(15-62)29-11-37(89-43(68)14-32-28(10-3)58(88-23-36(32)55(80)83-7)95-61-52(77)49(74)46(71)40(18-65)92-61)24(4)33(29)20-85-42(67)13-31-27(9-2)57(87-22-35(31)54(79)82-6)94-60-51(76)48(73)45(70)39(17-64)91-60/h8-10,21-25,27,29-33,37-40,44-52,56-65,69-77H,2,11-20H2,1,3-7H3/b26-8+,28-10+/t24-,25+,27-,29+,30+,31+,32+,33-,37-,38-,39-,40-,44-,45-,46-,47+,48+,49+,50-,51-,52-,56+,57+,58+,59+,60+,61+/m1/s1 |
InChI Key | YHODBEJWZKYJQD-KOGYSAHFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C61H86O34 |
Molecular Weight | 1363.30 g/mol |
Exact Mass | 1362.5000498 g/mol |
Topological Polar Surface Area (TPSA) | 504.00 Ų |
XlogP | -4.00 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.49% | 91.19% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.03% | 95.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.49% | 96.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.16% | 95.83% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.97% | 97.79% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.47% | 94.45% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.89% | 86.92% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 87.14% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.91% | 94.73% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.54% | 94.80% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 83.25% | 91.49% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.03% | 94.33% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.47% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.04% | 99.17% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.14% | 96.90% |
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 | 163010672 |
LOTUS | LTS0202367 |
wikiData | Q105348529 |