methyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-12-propan-2-yl-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 | 33d7e61b-4b25-46dc-b627-f94bb49fd9b3 |
Taxonomy | Organoheterocyclic compounds > Naphthofurans |
IUPAC Name | methyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-12-propan-2-yl-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)C1=CC2(C3CC(C4(C3(OC5C4(C6C7(COC6(C(=O)OC)OC)C(CC(C8(C7C5OC8)C)OC(=O)C)OC(=O)C=CC9=CC=CC=C9)C)C)O)OC2O1)O |
SMILES (Isomeric) | CC(C)C1=C[C@@]2([C@@H]3C[C@@H]([C@]4([C@@]3(O[C@H]5[C@@]4([C@H]6[C@@]7(CO[C@@]6(C(=O)OC)OC)[C@H](C[C@H]([C@@]8([C@@H]7[C@H]5OC8)C)OC(=O)C)OC(=O)/C=C/C9=CC=CC=C9)C)C)O)O[C@H]2O1)O |
InChI | InChI=1S/C42H52O14/c1-21(2)24-18-40(46)25-16-28(55-35(40)53-24)42(47)37(5)32(56-38(25,42)6)30-31-36(4,19-50-30)26(52-22(3)43)17-27(54-29(44)15-14-23-12-10-9-11-13-23)39(31)20-51-41(49-8,33(37)39)34(45)48-7/h9-15,18,21,25-28,30-33,35,46-47H,16-17,19-20H2,1-8H3/b15-14+/t25-,26-,27+,28+,30-,31+,32-,33+,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1 |
InChI Key | CYXDEGBJXNDNNZ-FMWVKERISA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H52O14 |
Molecular Weight | 780.90 g/mol |
Exact Mass | 780.33570633 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of methyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-12-propan-2-yl-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,10S,14S,15S,16R,18S,19R,22R,23R,25S,26S)-23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-12-propan-2-yl-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/2023/11/76c97ca0-8657-11ee-b637-bb8114ccf9bf.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 | 98.74% | 91.11% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.96% | 94.08% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.71% | 96.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.28% | 93.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.11% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.29% | 97.14% |
CHEMBL5028 | O14672 | ADAM10 | 90.50% | 97.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.13% | 90.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.30% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 88.69% | 98.95% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.18% | 94.62% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.57% | 92.62% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.27% | 89.67% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.25% | 94.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.73% | 89.50% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.07% | 89.62% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.88% | 97.28% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.63% | 95.50% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.97% | 91.65% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.89% | 97.09% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.73% | 85.30% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.25% | 99.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.94% | 93.00% |
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 | 102586009 |
LOTUS | LTS0222269 |
wikiData | Q104403676 |