Bispsammaplin A
AlkaPlorer ID: AK290756
Synonym: None
IUPAC Name: (2Z)-N-[2-[2-[[(2Z)-3-[3-bromo-4-[3-bromo-5-[(2Z)-3-[2-[2-[[(2Z)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
Structure
SMILES: O/N=C(\CC1=CC=C(O)C(Br)=C1)C(O)=NCCSSCCN=C(O)/C(CC1=CC=C(OC2=CC(C/C(=N\O)C(O)=NCCSSCCN=C(O)/C(CC3=CC=C(O)C(Br)=C3)=N/O)=CC(Br)=C2O)C(Br)=C1)=N/O
InChI: InChI=1S/C44H46Br4N8O12S4/c45-28-15-24(1-4-36(28)57)19-32(53-64)41(60)49-7-11-69-70-13-9-51-43(62)34(55-66)21-26-3-6-38(30(47)17-26)68-39-23-27(18-31(48)40(39)59)22-35(56-67)44(63)52-10-14-72-71-12-8-50-42(61)33(54-65)20-25-2-5-37(58)29(46)16-25/h1-6,15-18,23,57-59,64-67H,7-14,19-22H2,(H,49,60)(H,50,61)(H,51,62)(H,52,63)/b53-32+,54-33+,55-34+,56-35+
InChIKey: PHUBBXZZBWPBDO-OQQNRFJASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Jaspis | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Poecillastra | Vulcanellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1326.78
TPSA？: 330.6400000000001
MolLogP？: 11.125699999999991
Number of H-Donors: 11
Number of H-Acceptors: 20
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | ED50 | 1.53 | ug ml-1 | 10.1021/np030162j |
| Homo sapiens | HCT-15 | ED50 | 3.35 | ug ml-1 | 10.1021/np030162j |
| Homo sapiens | SK-MEL-2 | ED50 | 1.02 | ug ml-1 | 10.1021/np030162j |
| Homo sapiens | SK-OV-3 | ED50 | 1.52 | ug ml-1 | 10.1021/np030162j |
| Homo sapiens | XF498 | ED50 | 1.1 | ug ml-1 | 10.1021/np030162j |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 50.0 | ug.mL-1 | 10.1021/np030162j |
| Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | 50.0 | ug.mL-1 | 10.1021/np030162j |