Kailuin G
AlkaPlorer ID: AK126020
Synonym: None
IUPAC Name: (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-decyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CCCCCCCCCC[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/C38H69N5O9/c1-9-11-12-13-14-15-16-17-18-27-21-31(46)39-28(19-23(3)4)34(47)41-30(22-44)36(49)43-33(26(8)45)37(50)40-29(20-24(5)6)35(48)42-32(25(7)10-2)38(51)52-27/h23-30,32-33,44-45H,9-22H2,1-8H3,(H,39,46)(H,40,50)(H,41,47)(H,42,48)(H,43,49)/t25-,26+,27+,28+,29+,30-,32-,33-/m0/s1
InChIKey: MSDDJHUKLRPIMG-HQOXMFOCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Photobacterium halotolerans | Photobacterium | Vibrionaceae | Vibrionales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
| bacterium | None | None | None | None | None | None | Bacteria |
Properties Information
Molecule Weight: 739.996
TPSA？: 229.70999999999995
MolLogP？: 6.969600000000006
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 | 32000.0 | nM | 10.1021/np500840n |
| Homo sapiens | MCF7 | IC50 | nan | None | 10.1021/np500840n |