Kailuin E
AlkaPlorer ID: AK126011
Synonym: None
IUPAC Name: (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CCCCCCCCCCC[C@@H]1CC(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CO)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H]([C@@H](C)CC)C(=O)O1
InChI: InChI=1S/C39H71N5O9/c1-9-11-12-13-14-15-16-17-18-19-28-22-32(47)40-29(20-24(3)4)35(48)42-31(23-45)37(50)44-34(27(8)46)38(51)41-30(21-25(5)6)36(49)43-33(26(7)10-2)39(52)53-28/h24-31,33-34,45-46H,9-23H2,1-8H3,(H,40,47)(H,41,51)(H,42,48)(H,43,49)(H,44,50)/t26-,27+,28+,29+,30+,31-,33-,34-/m0/s1
InChIKey: UJLVYBBWTBIAKS-MXFSQUAJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Photobacterium halotolerans | Photobacterium | Vibrionaceae | Vibrionales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 754.0229999999999
TPSA？: 229.70999999999995
MolLogP？: 7.359700000000008
Number of H-Donors: 7
Number of H-Acceptors: 9
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 18000.0 | nM | 10.1021/np500840n |
| Homo sapiens | HeLa | Activity | nan | None | 10.1021/np500840n |
| Homo sapiens | MCF7 | IC50 | nan | None | 10.1021/np500840n |