39-oxobistramide K
AlkaPlorer ID: AK096447
Synonym: None
IUPAC Name: (3S,4S,6E,10E)-N-[(2R,3S)-4-[3-[(2R,3S,6S,8S)-8-[(E,3S)-3,5-dimethyl-6-oxohept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-2-hydroxy-3-methyl-4-oxobutyl]-3,9-dihydroxy-4-methyldodeca-6,10-dienamide
Structure
SMILES: C/C=C/C(O)C/C=C/C[C@H](C)[C@@H](O)CC(O)=NC[C@H](O)[C@H](C)C(O)=NCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)/C=C(\C)C(C)=O)O2)CC[C@@H]1C
InChI: InChI=1S/C40H68N2O8/c1-8-13-33(44)15-10-9-14-28(3)35(45)25-38(47)42-26-36(46)31(6)39(48)41-23-12-17-37-29(4)20-22-40(50-37)21-11-16-34(49-40)19-18-27(2)24-30(5)32(7)43/h8-10,13,24,27-29,31,33-37,44-46H,11-12,14-23,25-26H2,1-7H3,(H,41,48)(H,42,47)/b10-9+,13-8+,30-24+/t27-,28-,29-,31-,33?,34-,35-,36-,37+,40-/m0/s1
InChIKey: JAEZMUZYOIJNGD-GBCQZCDNSA-N
Reference
Antiproliferative Bistramides from <i>Trididemnum cyclops</i> from Madagascar
PubChem CID: 44233688
LOTUS: LTS0151067
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trididemnum cyclops | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 704.9900000000001
TPSA？: 161.39999999999998
MolLogP？: 7.369200000000009
Number of H-Donors: 5
Number of H-Acceptors: 8
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 340.0 | nM | 10.1021/np900072k |
| Homo sapiens | A2780 | Ratio IC50 | 10.0 | None | 10.1021/np900072k |
| Homo sapiens | KB | IC50 | 45.0 | nM | 10.1021/np900072k |
| Mus musculus | P388 | IC50 | 20.0 | nM | 10.1021/np900072k |
| Mus musculus | P388 | Ratio IC50 | 10.0 | None | 10.1021/np900072k |
| None | ADMET | IC50 | 22.0 | nM | 10.1021/np900072k |