Cyclobispsammaplin A
AlkaPlorer ID: AK293497
Synonym: None
IUPAC Name: (9Z,20Z,33Z,44Z)-5,24,29,48-tetrabromo-4,25-dihydroxy-9,20,33,44-tetrakis(hydroxyimino)-2,27-dioxa-14,15,38,39-tetrathia-11,18,35,42-tetrazapentacyclo[44.2.2.228,31.13,7.122,26]tetrapentaconta-1(48),3,5,7(54),22(53),23,25,28,30,46,49,51-dodecaene-10,19,34,43-tetrone
Structure
SMILES: O/N=C1\CC2=CC=C(OC3=C(O)C(Br)=CC(=C3)C/C(=N\O)C(O)=NCCSSCCN=C(O)/C(=N/O)CC3=CC(Br)=C(O)C(=C3)OC3=CC=C(C=C3Br)C/C(=N\O)C(O)=NCCSSCCN=C1O)C(Br)=C2
InChI: InChI=1S/C44H44Br4N8O12S4/c45-27-13-23-1-3-35(27)67-37-21-25(15-29(47)39(37)57)19-33(55-65)43(61)51-7-11-71-72-12-8-52-44(62)34(56-66)20-26-16-30(48)40(58)38(22-26)68-36-4-2-24(14-28(36)46)18-32(54-64)42(60)50-6-10-70-69-9-5-49-41(59)31(17-23)53-63/h1-4,13-16,21-22,57-58,63-66H,5-12,17-20H2,(H,49,59)(H,50,60)(H,51,61)(H,52,62)/b53-31+,54-32+,55-33+,56-34+
InChIKey: OYZMESLTHHYQOF-MGBHGIMDSA-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: 1324.7640000000004
TPSA？: 319.64
MolLogP？: 11.525799999999991
Number of H-Donors: 10
Number of H-Acceptors: 20
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | EC50 | 1.95 | ug.mL-1 | 10.1016/j.bmcl.2008.10.082 |
| Homo sapiens | HCT-15 | EC50 | 3.82 | ug.mL-1 | 10.1016/j.bmcl.2008.10.082 |
| Homo sapiens | SK-MEL-2 | EC50 | 1.14 | ug.mL-1 | 10.1016/j.bmcl.2008.10.082 |
| Homo sapiens | SK-OV-3 | EC50 | 1.21 | ug.mL-1 | 10.1016/j.bmcl.2008.10.082 |
| Homo sapiens | XF498 | EC50 | 2.88 | ug.mL-1 | 10.1016/j.bmcl.2008.10.082 |