Renieroside B3
AlkaPlorer ID: AK081984
Synonym: None
IUPAC Name: (Z,2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]heptacos-20-enamide
Structure
SMILES: CCCCCC/C=C\CCCCCCCCCCCCCCCCC[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=C/CCCCCCC
InChI: InChI=1S/C52H95NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-35-40-46(56)51(60)53-44(42-61-52-50(59)49(58)48(57)47(41-54)62-52)45(55)39-36-32-34-38-43(3)37-33-30-28-11-9-7-5-2/h13-14,33,36-39,44-50,52,54-59H,4-12,15-32,34-35,40-42H2,1-3H3,(H,53,60)/b14-13-,37-33+,39-36+,43-38+/t44-,45+,46+,47+,48+,49-,50+,52+/m0/s1
InChIKey: XBGQJELPFUYHAI-IVFQGWKFSA-N
Reference
Renierosides, Cerebrosides from a Marine Sponge <i>Haliclona</i> (<i>Reniera</i>) sp.
PubChem CID: 23643542
LOTUS: LTS0268621
NPASS: NPC8098
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Haliclona sp. | Haliclona | Chalinidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 878.3299999999999
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 |