Nummularine R
AlkaPlorer ID: AK324203
Synonym: None
IUPAC Name: (3S,7S,10S,13Z)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
Structure
SMILES: CCC(C)[C@@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C)OC2=CC=C(OC)C(=C2)/C=C\N=C1O
InChI: InChI=1S/C33H41N5O5/c1-6-20(2)29-31(39)34-15-13-21-17-23(11-12-27(21)42-5)43-28-14-16-38(30(28)32(40)36-29)33(41)26(37(3)4)18-22-19-35-25-10-8-7-9-24(22)25/h7-13,15,17,19-20,26,28-30,35H,6,14,16,18H2,1-5H3,(H,34,39)(H,36,40)/b15-13-/t20?,26-,28-,29-,30-/m0/s1
InChIKey: ZBSVQPVKCVFMBL-RLGFHCINSA-N
Reference
Peptide alkaloids from Zizyphus species
PubChem CID: 132582301
LOTUS: LTS0096465
NPASS: NPC486720
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ziziphus oxyphylla | Ziziphus | Rhamnaceae | Rosales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 587.7210000000002
TPSA？: 122.98
MolLogP？: 5.009700000000004
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MRC5 | IC50 | 30600.0 | nM | 10.1021/acs.jnatprod.6b00633 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 3200.0 | nM | 10.1021/acs.jnatprod.6b00633 |