Kailuin H
AlkaPlorer ID: AK126025
Synonym: None
IUPAC Name: (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(9-methyldecyl)-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](CCCCCCCCC(C)C)OC1=O
InChI: InChI=1S/C39H71N5O9/c1-10-26(8)33-39(52)53-28(18-16-14-12-11-13-15-17-23(2)3)21-32(47)40-29(19-24(4)5)35(48)42-31(22-45)37(50)44-34(27(9)46)38(51)41-30(20-25(6)7)36(49)43-33/h23-31,33-34,45-46H,10-22H2,1-9H3,(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: XHHJAKOHAZAXSJ-MXFSQUAJSA-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: 754.0229999999996
TPSA？: 229.71
MolLogP？: 7.2156000000000065
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 | 17000.0 | nM | 10.1021/np500840n |
| Homo sapiens | MCF7 | IC50 | nan | None | 10.1021/np500840n |