methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-(2-methylprop-2-enoyloxy)-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 | 874c6ef8-cf60-44ce-8c58-610f07e33570 |
Taxonomy | Organoheterocyclic compounds > Naphthofurans |
IUPAC Name | methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-(2-methylprop-2-enoyloxy)-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(=O)OC1CCC23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC |
SMILES (Isomeric) | CC(=C)C(=O)O[C@@H]1CC[C@]23CO[C@@]([C@H]2[C@]4([C@@H]([C@H]5[C@H]3[C@@]1(CO5)C)O[C@]6([C@@]4([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC |
InChI | InChI=1S/C32H42O12/c1-15(2)22(33)42-17-8-9-29-14-41-31(38-7,24(34)37-6)23(29)27(4)21(19-20(29)26(17,3)13-40-19)44-28(5)16-12-18(32(27,28)36)43-25-30(16,35)10-11-39-25/h10-11,16-21,23,25,35-36H,1,8-9,12-14H2,2-7H3/t16-,17-,18+,19-,20+,21-,23+,25+,26-,27-,28-,29-,30+,31+,32+/m1/s1 |
InChI Key | BEIWMOACIUFCEW-TUCSGHBDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H42O12 |
Molecular Weight | 618.70 g/mol |
Exact Mass | 618.26762677 g/mol |
Topological Polar Surface Area (TPSA) | 148.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
![2D Structure of methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-(2-methylprop-2-enoyloxy)-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 (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-(2-methylprop-2-enoyloxy)-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/2023/11/12fe8560-86a1-11ee-91f1-c593bb69090c.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 | 96.33% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.24% | 91.19% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.54% | 92.94% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.05% | 82.69% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.32% | 92.62% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.05% | 97.14% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 88.75% | 91.49% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.27% | 97.28% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
CHEMBL4072 | P07858 | Cathepsin B | 86.28% | 93.67% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.25% | 89.50% |
CHEMBL233 | P35372 | Mu opioid receptor | 86.02% | 97.93% |
CHEMBL5028 | O14672 | ADAM10 | 85.50% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.73% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.80% | 97.09% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.20% | 94.08% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.87% | 92.88% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.33% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.09% | 92.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.13% | 96.00% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.32% | 98.99% |
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 | 163185074 |
LOTUS | LTS0223360 |
wikiData | Q104932992 |