Renieroside A1
AlkaPlorer ID: AK060144
Synonym: None
IUPAC Name: (Z,2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]octacos-21-enamide
Structure
SMILES: CCCCCC/C=C\CCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C/C=C/CCCCCCC
InChI: InChI=1S/C52H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(56)51(60)53-44(43-61-52-50(59)49(58)48(57)47(42-54)62-52)45(55)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h13,15-16,28,30,32,38,40,44-50,52,54-59H,3-12,14,17-27,29,31,33-37,39,41-43H2,1-2H3,(H,53,60)/b15-13-,28-16+,32-30+,40-38+/t44-,45+,46+,47+,48+,49-,50+,52+/m0/s1
InChIKey: POKVGEROOIJJMK-YOCKLAHRSA-N
Reference
Renierosides, Cerebrosides from a Marine Sponge <i>Haliclona</i> (<i>Reniera</i>) sp.
PubChem CID: 23643433
LOTUS: LTS0245388
NPASS: NPC157353
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Haliclona sp. | Haliclona | Chalinidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 878.33
TPSA？: 172.42999999999998
MolLogP？: 11.207499999999987
Number of H-Donors: 7
Number of H-Acceptors: 9
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | ED50 | 10.0 | ug ml-1 | 10.1021/np070078u |
| Homo sapiens | HCT-15 | ED50 | 10.0 | ug ml-1 | 10.1021/np070078u |
| Homo sapiens | SK-MEL-2 | ED50 | 10.0 | ug ml-1 | 10.1021/np070078u |
| Homo sapiens | SK-OV-3 | ED50 | 10.0 | ug ml-1 | 10.1021/np070078u |
| Homo sapiens | XF498 | ED50 | 10.0 | ug ml-1 | 10.1021/np070078u |