(2-{[(4E)-3-hydroxy-2-[(15E)-tetracos-15-enamido]octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
AlkaPlorer ID: AK559696
Synonym: None
IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Structure
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
InChI: InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1
InChIKey: WKZHECFHXLTOLJ-QYKFWSDSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ailuropoda melanoleuca | Ailuropoda | Ursidae | Carnivora | Mammalia | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 813.2429999999994
TPSA？: 111.41
MolLogP？: 13.515599999999978
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | Activity | 26.0 | % | None |
| None | Unchecked | Activity | 45.0 | % | None |
| None | Unchecked | Activity | 60.0 | % | None |
| None | Unchecked | Activity | 68.4 | % | None |
| None | Unchecked | Activity | 70.0 | % | None |
| None | Unchecked | Activity | 74.6 | % | None |
| None | Unchecked | Activity | 76.4 | % | None |
| None | Unchecked | Activity | 77.8 | % | None |
| None | Unchecked | Activity | 91.6 | % | None |
| None | Unchecked | Activity | 98.8 | % | None |
| None | Unchecked | Activity | 115.2 | % | None |
| None | Unchecked | Activity | 692.0 | % | None |
| None | Unchecked | IC20 | nan | None | None |
| None | Unchecked | IC50 | nan | None | None |