Dominicin
AlkaPlorer ID: AK023992
Synonym: ''
IUPAC Name: (1S,7S,10S,16S,19S,22S,25S,28S)-19,22,25-tris[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-28-(2-methylpropyl)-3,9,12,18,21,24,27,30-octazatetracyclo[28.3.0.03,7.012,16]tritriacontane-2,8,11,17,20,23,26,29-octone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C1O
InChI: InChI=1S/C43H72N8O9/c1-10-24(6)32-38(55)44-28(22-23(4)5)41(58)51-21-15-18-31(51)42(59)49-19-13-16-29(49)37(54)48-35(27(9)52)43(60)50-20-14-17-30(50)36(53)45-33(25(7)11-2)39(56)47-34(26(8)12-3)40(57)46-32/h23-35,52H,10-22H2,1-9H3,(H,44,55)(H,45,53)(H,46,57)(H,47,56)(H,48,54)/t24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey: FVVRFBNEAGLTKU-YMILRMJHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Prosuberites laughlini | Prosuberites | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 845.0959999999997
TPSA？: 244.11
MolLogP？: 5.163700000000009
Number of H-Donors: 6
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 1800.0 | nM | 10.1021/acs.jnatprod.9b00936 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 3600.0 | nM | 10.1021/acs.jnatprod.9b00936 |
| None | Erythrocyte | Activity | nan | None | 10.1021/acs.jnatprod.9b00936 |