[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Internal ID | 13cd734e-5731-45bf-ba57-42e34db26eb9 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
IUPAC Name | [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
SMILES (Canonical) | CC(=O)OC1CCC(C23C1(C(CC(C2O)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C=CC5=CC=CC=C5)(C)O |
SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H](C[C@H]([C@H]2O)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)/C=C/C5=CC=CC=C5)(C)O |
InChI | InChI=1S/C33H38O9/c1-21(34)40-25-17-18-31(4,38)33-28(36)24(30(2,3)42-33)19-26(41-29(37)23-13-9-6-10-14-23)32(25,33)20-39-27(35)16-15-22-11-7-5-8-12-22/h5-16,24-26,28,36,38H,17-20H2,1-4H3/b16-15+/t24-,25+,26+,28-,31+,32+,33+/m1/s1 |
InChI Key | HFAVLOIYMYQWNG-HJZHYZNSSA-N |
Popularity | 2 references in papers |
Molecular Formula | C33H38O9 |
Molecular Weight | 578.60 g/mol |
Exact Mass | 578.25158279 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 3.80 |
There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate 2D Structure of [(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0261640-869c-11ee-8531-6d56bcf19fce.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 |
---|---|---|---|---|
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.66% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.33% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.96% | 96.00% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.31% | 89.44% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 89.25% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.55% | 94.62% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.82% | 93.99% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.55% | 83.82% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.27% | 89.67% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.23% | 100.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.84% | 94.08% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.78% | 92.62% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.59% | 99.23% |
CHEMBL2581 | P07339 | Cathepsin D | 80.31% | 98.95% |
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.
Euonymus nanoides |
Tripterygium wilfordii |
PubChem | 100929736 |
LOTUS | LTS0071550 |
wikiData | Q105027197 |