[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-5-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,10-dimethyl-5'-oxospiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate
Internal ID | 4509beac-aafe-40a8-813a-b62c3af68fa7 |
Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
IUPAC Name | [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-5-[(1S)-1-[(1S,3R,5R)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,10-dimethyl-5'-oxospiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate |
SMILES (Canonical) | CCC12OC(CC(O1)(C(O2)(C)C)C)C(C)C3CCC4C3(C(C=C5C4C6C(O6)C7(C5C)CCC(=O)O7)OC(=O)C)C |
SMILES (Isomeric) | CC[C@@]12O[C@H](C[C@@](O1)(C(O2)(C)C)C)[C@@H](C)[C@@H]3CC[C@H]4[C@]3([C@H](C=C5[C@@H]4[C@H]6[C@H](O6)[C@]7([C@H]5C)CCC(=O)O7)OC(=O)C)C |
InChI | InChI=1S/C32H46O8/c1-9-32-37-22(15-29(7,40-32)28(5,6)39-32)16(2)20-10-11-21-25-19(14-23(30(20,21)8)35-18(4)33)17(3)31(27-26(25)36-27)13-12-24(34)38-31/h14,16-17,20-23,25-27H,9-13,15H2,1-8H3/t16-,17-,20-,21+,22+,23-,25-,26-,27-,29+,30-,31+,32-/m0/s1 |
InChI Key | VZQKQIGKXYGUMJ-JEPIZJHVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H46O8 |
Molecular Weight | 558.70 g/mol |
Exact Mass | 558.31926842 g/mol |
Topological Polar Surface Area (TPSA) | 92.80 Ų |
XlogP | 4.30 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.33% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.49% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.64% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.53% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.22% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.67% | 93.04% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.06% | 97.28% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.87% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.92% | 92.62% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.11% | 85.30% |
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.
Petunia integrifolia |
PubChem | 163004069 |
LOTUS | LTS0166902 |
wikiData | Q105299932 |