358968-13-5
AlkaPlorer ID: AK047945
Synonym: '5-hydroxymethyl discodermolate'
IUPAC Name: methyl (2R,3S,4S,5S,7S,8Z,10S,11S,12S,13Z,16S,17R,18S,19S,20S,21Z)-19-carbamoyloxy-3,5,7,11,17-pentahydroxy-2,4,10,12,14,16,18,20-octamethyltetracosa-8,13,21,23-tetraenoate
Structure
SMILES: C=C/C=C\[C@H](C)[C@H](OC(=N)O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)OC
InChI: InChI=1S/C34H59NO9/c1-11-12-13-21(4)32(44-34(35)42)25(8)30(39)23(6)17-19(2)16-22(5)29(38)20(3)14-15-27(36)18-28(37)24(7)31(40)26(9)33(41)43-10/h11-16,20-32,36-40H,1,17-18H2,2-10H3,(H2,35,42)/b13-12-,15-14-,19-16-/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31-,32-/m0/s1
InChIKey: GPKZIPFJIWJNOK-HIQYTKIYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Discodermia sp. | Discodermia | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 625.8440000000003
TPSA？: 180.76
MolLogP？: 4.319470000000004
Number of H-Donors: 7
Number of H-Acceptors: 9
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 74.0 | nM | 10.1021/np020219m |
| Mus musculus | P388 | IC50 | 65.8 | nM | 10.1021/np020219m |