Hapalosin
AlkaPlorer ID: AK074495
Synonym: None
IUPAC Name: (2S,5S,6R,10R,11S)-5-benzyl-10-heptyl-6-hydroxy-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
Structure
SMILES: CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChI: InChI=1S/C28H43NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22-24,26,30H,6-9,13,16-18H2,1-5H3/t20-,22-,23+,24+,26-/m0/s1
InChIKey: NJNAHFYVTBZQHU-LFFUDGMSSA-N
Reference
PubChem CID: 133055
CAS: 159542-04-8
LOTUS: LTS0225334
SuperNatural Ⅲ: SN0247274-01
{NPAtlas: NPA019174
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Hapalosiphon welwitschii | Hapalosiphon | Hapalosiphonaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 489.65300000000025
TPSA？: 93.14
MolLogP？: 4.296900000000004
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | Control | 267.0 | % | 10.1016/s0960-894x(99)00647-2 |
| Homo sapiens | HL-60 | EC50 | 0.7 | ug.mL-1 | 10.1021/jm970709p |
| Homo sapiens | HL-60 | IC20 | 6.0 | ug ml-1 | 10.1021/jm970709p |
| Homo sapiens | HT-1080 | Concentration | nan | None | 10.1016/s0960-894x(99)00647-2 |
| Homo sapiens | MCF7 | EC50 | 1.0 | ug.mL-1 | 10.1021/jm970709p |
| Homo sapiens | MCF7 | IC20 | 6.0 | ug ml-1 | 10.1021/jm970709p |
| Homo sapiens | P-glycoprotein 1 | IC50 | 4800.0 | nM | 10.1016/s0960-894x(99)00243-7 |
| Homo sapiens | P-glycoprotein 1 | IC50 | 14800.0 | nM | 10.1016/s0960-894x(99)00243-7 |
| Homo sapiens | P-glycoprotein 1 | Ratio | 3.0 | None | 10.1016/s0960-894x(99)00243-7 |