[6-[2-[4-[11-Acetyloxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate

Details

Top
Internal ID 69912093-26db-45d5-9f55-bb1df581bd5f
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [6-[2-[4-[11-acetyloxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
SMILES (Canonical) CCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)NCCCN(CC(CCN4)OC(=O)C)C(=O)C(C)CC)C)O)O)O)O)O
SMILES (Isomeric) CCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4CC(=O)NCCCN(CC(CCN4)OC(=O)C)C(=O)C(C)CC)C)O)O)O)O)O
InChI InChI=1S/C39H61N3O15/c1-6-9-30(45)52-20-28-32(47)33(48)35(50)38(56-28)57-36-34(49)31(46)22(4)53-39(36)55-25-12-10-24(11-13-25)27-18-29(44)41-15-8-17-42(37(51)21(3)7-2)19-26(14-16-40-27)54-23(5)43/h10-13,21-22,26-28,31-36,38-40,46-50H,6-9,14-20H2,1-5H3,(H,41,44)
InChI Key AHUIYJOKXAAVKY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H61N3O15
Molecular Weight 811.90 g/mol
Exact Mass 811.41026825 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP -0.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[2-[4-[11-Acetyloxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate

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
CHEMBL2581 P07339 Cathepsin D 99.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.62% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.56% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.35% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.66% 91.49%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.65% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.47% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.71% 96.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.27% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.55% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.43% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.18% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.23% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.71% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.53% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.08% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 87.03% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 85.55% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.66% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 84.56% 95.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.53% 95.83%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.42% 98.33%
CHEMBL202 P00374 Dihydrofolate reductase 84.37% 89.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.16% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.95% 85.14%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.71% 83.57%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.03% 95.58%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.77% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.51% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.22% 90.00%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

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.
Meehania urticifolia
Piper arborescens

Cross-Links

Top
PubChem 74941668
LOTUS LTS0204251
wikiData Q105232742