Kailuin B
AlkaPlorer ID: AK058237
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-nonyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CCCCCCCCC[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/C37H67N5O9/c1-9-11-12-13-14-15-16-17-26-20-30(45)38-27(18-22(3)4)33(46)40-29(21-43)35(48)42-32(25(8)44)36(49)39-28(19-23(5)6)34(47)41-31(24(7)10-2)37(50)51-26/h22-29,31-32,43-44H,9-21H2,1-8H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/t24-,25+,26+,27+,28+,29-,31-,32-/m0/s1
InChIKey: BUEPCZIHQZLYEQ-JROHISDPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Photobacterium halotolerans | Photobacterium | Vibrionaceae | Vibrionales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 725.9689999999999
TPSA？: 229.70999999999995
MolLogP？: 6.579500000000005
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 | 22000.0 | nM | 10.1021/np500840n |
| Homo sapiens | MCF7 | IC50 | 3000.0 | nM | 10.1021/np500840n |