[(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

Details

Top
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

Physical and Chemical Properties

Top
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

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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%

Plants that contains it

Top
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.
Euonymus nanoides
Tripterygium wilfordii

Cross-Links

Top
PubChem 100929736
LOTUS LTS0071550
wikiData Q105027197