Kailuin C
AlkaPlorer ID: AK058228
Synonym: None
IUPAC Name: (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CO)N=C(O)[C@@H](CC(C)C)N=C(O)C[C@@H](CCCCCCC(C)C)OC1=O
InChI: InChI=1S/C37H67N5O9/c1-10-24(8)31-37(50)51-26(16-14-12-11-13-15-21(2)3)19-30(45)38-27(17-22(4)5)33(46)40-29(20-43)35(48)42-32(25(9)44)36(49)39-28(18-23(6)7)34(47)41-31/h21-29,31-32,43-44H,10-20H2,1-9H3,(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: BLKIHRGPCCFWOQ-JROHISDPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Photobacterium halotolerans | Photobacterium | Vibrionaceae | Vibrionales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 725.9689999999997
TPSA？: 229.71
MolLogP？: 6.435400000000006
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 | 50000.0 | nM | 10.1021/np500840n |
| Homo sapiens | MCF7 | IC50 | 6000.0 | nM | 10.1021/np500840n |