358968-10-2
AlkaPlorer ID: AK047925
Synonym: None
IUPAC Name: [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
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]1OC(=O)C[C@@H](O)[C@H]1C
InChI: InChI=1S/C32H53NO8/c1-9-10-11-20(4)31(41-32(33)39)24(8)30(38)22(6)15-18(2)14-21(5)29(37)19(3)12-13-25(34)16-27-23(7)26(35)17-28(36)40-27/h9-14,19-27,29-31,34-35,37-38H,1,15-17H2,2-8H3,(H2,33,39)/b11-10-,13-12-,18-14-/t19-,20-,21-,22-,23+,24-,25+,26+,27-,29-,30+,31-/m0/s1
InChIKey: HZBDUFFQZCAYAX-NMSLFDRSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Discodermia sp. | Discodermia | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 579.7750000000002
TPSA？: 160.53
MolLogP？: 4.464970000000004
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 120.0 | nM | 10.1021/np020219m |
| Mus musculus | P388 | IC50 | 172.0 | nM | 10.1021/np020219m |