Kailuin A
AlkaPlorer ID: AK044726
Synonym: None
IUPAC Name: (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-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: CCCCCCC[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/C35H63N5O9/c1-9-11-12-13-14-15-24-18-28(43)36-25(16-20(3)4)31(44)38-27(19-41)33(46)40-30(23(8)42)34(47)37-26(17-21(5)6)32(45)39-29(22(7)10-2)35(48)49-24/h20-27,29-30,41-42H,9-19H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t22-,23+,24+,25+,26+,27-,29-,30-/m0/s1
InChIKey: YYMQJCKOEJZMAW-JHBMRMHWSA-N
Reference
Trichophycins B–F, Chlorovinylidene-Containing Polyketides Isolated from a Cyanobacterial Bloom
PubChem CID: 122177562
SuperNatural Ⅲ: SN0463700-02
NPASS: NPC279673
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Photobacterium halotolerans | Photobacterium | Vibrionaceae | Vibrionales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 697.9150000000001
TPSA？: 229.70999999999995
MolLogP？: 5.799300000000004
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 | nan | None | 10.1021/np500840n |
| Homo sapiens | MCF7 | IC50 | 4000.0 | nM | 10.1021/np500840n |