[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
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 |
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 |
There are no found synonyms. |
![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 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](https://plantaedb.com/storage/docs/compounds/2023/11/3390a880-82ef-11ee-87e3-936a5f1f1c9e.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 |
---|---|---|---|---|
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% |
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.
Meehania urticifolia |
Piper arborescens |
PubChem | 74941668 |
LOTUS | LTS0204251 |
wikiData | Q105232742 |