methyl (1S,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate
Internal ID | 7edff350-eda1-4b8d-8afa-7c7ca1b75c82 |
Taxonomy | Organoheterocyclic compounds > Naphthofurans |
IUPAC Name | methyl (1S,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@@]8(C=CO[C@@H]8O7)O)O)C)C)(C(=O)OC)OC)C)OC(=O)C |
InChI | InChI=1S/C35H46O14/c1-9-16(2)25(37)47-20-13-19(46-17(3)36)29(4)14-44-22-23(29)32(20)15-45-34(42-8,27(38)41-7)26(32)30(5)24(22)49-31(6)18-12-21(35(30,31)40)48-28-33(18,39)10-11-43-28/h9-11,18-24,26,28,39-40H,12-15H2,1-8H3/b16-9+/t18-,19-,20+,21+,22-,23+,24-,26+,28-,29-,30-,31-,32+,33-,34+,35+/m1/s1 |
InChI Key | WGAIUYKEUVAWRD-HTNOXYNLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H46O14 |
Molecular Weight | 690.70 g/mol |
Exact Mass | 690.28875614 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 Ų |
XlogP | 0.90 |
There are no found synonyms. |
![2D Structure of methyl (1S,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate 2D Structure of methyl (1S,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6ff093d0-8759-11ee-9685-a78d7af445b8.jpg)
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 | 97.18% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.50% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.15% | 89.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.76% | 92.94% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.69% | 97.28% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.13% | 97.14% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.20% | 85.30% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.51% | 97.47% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.53% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.34% | 92.62% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.44% | 91.07% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.06% | 95.69% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.88% | 82.69% |
CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.01% | 97.09% |
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.
Melia azedarach |
PubChem | 162921546 |
LOTUS | LTS0147064 |
wikiData | Q105304276 |