Renieroside B2
AlkaPlorer ID: AK074584
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]hexacos-17-enamide
Structure
SMILES: CCCCCCC/C=C/C(C)=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)[C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCCCC
InChI: InChI=1S/C51H93NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-34-39-45(55)50(59)52-43(41-60-51-49(58)48(57)47(56)46(40-53)61-51)44(54)38-35-31-33-37-42(3)36-32-29-27-11-9-7-5-2/h15-16,32,35-38,43-49,51,53-58H,4-14,17-31,33-34,39-41H2,1-3H3,(H,52,59)/b16-15-,36-32+,38-35+,42-37+/t43-,44+,45+,46+,47+,48-,49+,51+/m0/s1
InChIKey: AQQLKBRQBGXQRR-FMUKNBHASA-N
Reference
Renierosides, Cerebrosides from a Marine Sponge <i>Haliclona</i> (<i>Reniera</i>) sp.
PubChem CID: 23643431
LOTUS: LTS0040938
NPASS: NPC183449
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Haliclona sp. | Haliclona | Chalinidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 864.3029999999987
TPSA？: 172.43
MolLogP？: 10.8174
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 |