Xestospongin D
AlkaPlorer ID: AK032359
Synonym: None
IUPAC Name: (1S,8S,10R,15S,22S,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol
Structure
SMILES: O[C@@]12CCCCCC[C@H]3CCN4CCC[C@H](CCCCCC[C@H]5CCN(CCC1)[C@@H]2O5)[C@H]4O3
InChI: InChI=1S/C28H50N2O3/c31-28-17-8-4-3-7-13-24-15-21-29-19-9-12-23(26(29)32-24)11-5-1-2-6-14-25-16-22-30(20-10-18-28)27(28)33-25/h23-27,31H,1-22H2/t23-,24-,25-,26+,27+,28-/m0/s1
InChIKey: DAHFKODECRYGAQ-ACWZPJHASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 462.7190000000004
TPSA？: 45.17
MolLogP？: 5.450100000000006
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Breast cancer cell line | GI50 | 4530.0 | nM | 10.1016/0960-894X(96)00225-9 |
| Homo sapiens | KB | ED50 | 2.0 | ug ml-1 | 10.1021/np50088a017 |
| Homo sapiens | Leukemia cell | GI50 | 3620.0 | nM | 10.1016/0960-894X(96)00225-9 |
| Micrococcus luteus | Micrococcus luteus | MIC | 25.0 | ug disk-1 | 10.1016/0960-894X(96)00225-9 |
| Mus musculus | L1210 | ED50 | 0.2 | ug ml-1 | 10.1021/np50088a017 |
| Mus musculus | P388 | Activity | nan | None | 10.1021/np50088a017 |
| Mus musculus | P388 | ED50 | 1.7 | ug ml-1 | 10.1016/0960-894X(96)00225-9 |