(3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
AlkaPlorer ID: AK018046
Synonym: None
IUPAC Name: (3S,6S,9S,15S,18S)-3,6,15,18-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Structure
SMILES: C[C@@H](O)[C@@H]1N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O
InChI: InChI=1S/C44H49N7O8/c1-28(52)39-44(59)50-36(25-32-20-12-5-13-21-32)43(58)49-34(23-30-16-8-3-9-17-30)40(55)45-26-37(53)47-35(24-31-18-10-4-11-19-31)42(57)48-33(22-29-14-6-2-7-15-29)41(56)46-27-38(54)51-39/h2-21,28,33-36,39,52H,22-27H2,1H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,58)(H,50,59)(H,51,54)/t28-,33+,34+,35+,36+,39+/m1/s1
InChIKey: FQIWHGYDQMBKQO-GFHLGOHOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Prosuberites laughlini | Prosuberites | Suberitidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 803.917
TPSA？: 248.36
MolLogP？: 5.890100000000003
Number of H-Donors: 8
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 2000.0 | nM | 10.1021/np5007668 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 2200.0 | nM | 10.1021/acs.jnatprod.9b00936 |