Euonymine
AlkaPlorer ID: AK037584
Synonym: None
IUPAC Name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Structure
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
InChI: InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16?,17?,25-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/m1/s1
InChIKey: PBFGAFDJVQAMRS-KXCMQXIBSA-N
Reference
Dihydroagarofuran Derivatives from the Dried Roots of <i>Tripterygium wilfordii</i>
PubChem CID: 44593671
LOTUS: LTS0217955
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tripterygium wilfordii | Tripterygium | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 805.7830000000004
TPSA？: 252.75
MolLogP？: 1.0335000000000052
Number of H-Donors: 1
Number of H-Acceptors: 19
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cricetulus griseus | CHO | LD50 | 100.0 | ug ml-1 | 10.1021/np030347q |
| Homo sapiens | A2780 | IC50 | 1000.0 | nM | 10.1021/np300759u |
| Homo sapiens | A549 | IC50 | 1000.0 | nM | 10.1021/np300759u |
| Homo sapiens | Bel-7402 | IC50 | 1000.0 | nM | 10.1021/np300759u |
| Homo sapiens | BGC-823 | IC50 | 1000.0 | nM | 10.1021/np300759u |
| Homo sapiens | H9 | IC50 | 22.8 | ug.mL-1 | 10.1021/np060124a |
| Homo sapiens | H9 | IC50 | 22.8 | ug.mL-1 | 10.1021/np990281s |
| Homo sapiens | HCT-8 | IC50 | 1000.0 | nM | 10.1021/np300759u |
| Homo sapiens | PBMC | Inhibition | 11.0 | % | 10.1021/np000504a |
| Homo sapiens | PBMC | Inhibition | 28.0 | % | 10.1021/np000504a |
| Homo sapiens | PBMC | Inhibition | 31.0 | % | 10.1021/np000504a |
| Homo sapiens | PBMC | Inhibition | 47.0 | % | 10.1021/np000504a |
| Homo sapiens | PBMC | Inhibition | 53.0 | % | 10.1021/np000504a |
| Homo sapiens | PBMC | Inhibition | 55.0 | % | 10.1021/np000504a |
| Human alphaherpesvirus 2 | Human alphaherpesvirus 2 | Inhibition | nan | % | 10.1021/np200493t |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 0.2 | ug.mL-1 | 10.1021/np060124a |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 0.203 | ug.mL-1 | 10.1021/np990281s |
| Myzus persicae | Myzus persicae | Activity | nan | None | 10.1021/np030347q |
| Plasmodium falciparum | Plasmodium falciparum | Activity | nan | None | 10.1021/np200014k |
| Spodoptera littoralis | Spodoptera littoralis | Activity | 102.0 | % | 10.1021/np030347q |
| Spodoptera littoralis | Spodoptera littoralis | Activity | 105.0 | % | 10.1021/np030347q |
| Spodoptera littoralis | Spodoptera littoralis | EC50 | 50.0 | microg/cm2 | 10.1021/np030347q |
| None | ADMET | LD50 | 49.6 | ug ml-1 | 10.1021/np030347q |
| None | ADMET | Ratio IC50/EC50 | 113.0 | None | 10.1021/np060124a |
| None | ADMET | Ratio IC50/EC50 | 113.0 | None | 10.1021/np990281s |