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-[(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 | c2dfefb6-3217-4692-9356-dfbe043f9a46 |
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-[(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)OC1CCC23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC |
SMILES (Isomeric) | C/C=C(\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/C33H44O12/c1-8-16(2)23(34)43-18-9-10-30-15-42-32(39-7,25(35)38-6)24(30)28(4)22(20-21(30)27(18,3)14-41-20)45-29(5)17-13-19(33(28,29)37)44-26-31(17,36)11-12-40-26/h8,11-12,17-22,24,26,36-37H,9-10,13-15H2,1-7H3/b16-8+/t17-,18-,19+,20-,21+,22-,24+,26+,27-,28-,29-,30-,31+,32+,33+/m1/s1 |
InChI Key | RTLVRBRPDYVKFF-GJNMNCSRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H44O12 |
Molecular Weight | 632.70 g/mol |
Exact Mass | 632.28327683 g/mol |
Topological Polar Surface Area (TPSA) | 148.00 Ų |
XlogP | 1.30 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.37% | 91.19% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.31% | 95.69% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.71% | 92.94% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.79% | 92.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.24% | 97.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.99% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.22% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.37% | 89.50% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.96% | 97.28% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.67% | 91.07% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.34% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 84.47% | 97.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.47% | 92.88% |
CHEMBL4072 | P07858 | Cathepsin B | 81.73% | 93.67% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.68% | 92.98% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.16% | 97.47% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.91% | 86.33% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.68% | 98.99% |
CHEMBL233 | P35372 | Mu opioid receptor | 80.58% | 97.93% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.11% | 94.08% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.11% | 95.89% |
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 | 10532089 |
LOTUS | LTS0147659 |
wikiData | Q105245235 |