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Bastadin 4; 5,6-Dihydro

AlkaPlorer ID: AK290199

Synonym: Bastadin 5, Cyclobastadin 2

IUPAC Name: (12E,25E)-5,16,21,32,36-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

Structure

SMILES: O/N=C1/CC2=CC(Br)=C(OC3=CC(=CC(Br)=C3O)C/C(=N/O)C(O)=NCCC3=CC=C(OC4=CC(=CC(Br)=C4O)CCN=C1O)C(Br)=C3)C(Br)=C2

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InChI: InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29-15-19(9-22(37)31(29)45)13-26(43-49)34(47)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,47)(H,41,46)/b42-25-,43-26-

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InChIKey: UXXAEQAYQWEARL-ATXSJROWSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Ianthella basta Ianthella Ianthellidae Verongiida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 1019.13

TPSA？: 189.28

MolLogP？: 9.952099999999996

Number of H-Donors: 6

Number of H-Acceptors: 10

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Candida albicans Candida albicans Activity nan None 10.1021/np960249n
Cryptococcus neoformans Cryptococcus neoformans Activity nan None 10.1021/np960249n
Enterococcus faecalis Enterococcus faecalis MIC 50.0 ug 10.1021/np960249n
Homo sapiens Acyl coenzyme A:cholesterol acyltransferase 1 Inhibition nan % 10.1016/j.bmcl.2015.09.024
Homo sapiens Acyl coenzyme A:cholesterol acyltransferase 2 Inhibition nan % 10.1016/j.bmcl.2015.09.024
Homo sapiens HCT-116 Activity nan None 10.1021/np9005986
Homo sapiens HUVEC IC50 62.0 nM 10.1039/C2MD20199B
Homo sapiens Ryanodine receptor 1 EC50 2200.0 nM 10.1016/j.bmcl.2008.09.080
Homo sapiens Ryanodine receptor 1 ED50 2.3 uM 10.1021/np020382h
Homo sapiens RyR1/FKBP12 EC50 2200.0 nM 10.1021/jm050708u
Neisseria gonorrhoeae Neisseria gonorrhoeae MIC 50.0 ug 10.1021/np960249n
Oryctolagus cuniculus Ryanodine receptor 1 EC50 2000.0 nM 10.1021/np960507g
Staphylococcus aureus Staphylococcus aureus MIC 12.5 ug 10.1021/np960249n
Trypanosoma brucei brucei Trypanosoma brucei brucei Activity nan None 10.1021/np9005986
None ADMET Activity nan None 10.1016/j.bmcl.2015.09.024
None Unchecked Activity nan None 10.1016/j.bmcl.2008.09.080
None Unchecked Inhibition 58.0 % 10.1016/j.bmcl.2015.09.024
None Unchecked Ratio IC50 76.0 None 10.1039/C2MD20199B

Metabolism Information