Renieroside A3
AlkaPlorer ID: AK061013
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]pentacos-16-enamide
Structure
SMILES: CCCCCCC/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)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI: InChI=1S/C49H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(53)48(57)50-41(40-58-49-47(56)46(55)45(54)44(39-51)59-49)42(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h16-18,25,27,29,35,37,41-47,49,51-56H,3-15,19-24,26,28,30-34,36,38-40H2,1-2H3,(H,50,57)/b18-17-,25-16+,29-27+,37-35+/t41-,42+,43+,44+,45+,46-,47+,49+/m0/s1
InChIKey: BMKPZYPJRFUPQE-AFGMKLDUSA-N
Reference
Renierosides, Cerebrosides from a Marine Sponge <i>Haliclona</i> (<i>Reniera</i>) sp.
PubChem CID: 23643324
LOTUS: LTS0155125
NPASS: NPC158445
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Haliclona sp. | Haliclona | Chalinidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 836.2489999999988
TPSA？: 172.43
MolLogP？: 10.037200000000004
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 |