Bastadin 13
AlkaPlorer ID: AK290201
Synonym: Bastadin 12 (obsol.)
IUPAC Name: None
Structure
SMILES: O/N=C1\CC2=CC(Br)=C(OC3=CC(=CC(Br)=C3O)C/C(=N\O)C(O)=NCCC3=CC=C(O)C(=C3)OC3=CC=C(C=C3Br)CCN=C1O)C(Br)=C2
InChI: InChI=1S/C34H28Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-34(46)26(42-48)14-20-10-22(36)31(44)30(16-20)50-32-23(37)11-19(12-24(32)38)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,45)(H,40,46)/b41-25+,42-26+
InChIKey: XNGIESBQQZJDTL-RIVOPQIESA-N
Reference
The Bastadins Revisited: New Chemistry From the Australian Marine Sponge Ianthella basta
PubChem CID: 23426999
CAS: 134981-78-5
LOTUS: LTS0106612
SuperNatural Ⅲ: SN0434860-03
NPASS: NPC207819
Source
Properties Information
Molecule Weight: 940.234
TPSA？: 189.28
MolLogP？: 9.189600000000002
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | MIC | 6.0 | ug.mL-1 | 10.1021/np50099a026 |
| Bacillus subtilis | Bacillus subtilis | MIC | 6.0 | ug.mL-1 | 10.1021/np50119a005 |
| Homo sapiens | HUVEC | IC50 | 520.0 | nM | 10.1039/C2MD20199B |
| Rattus norvegicus | Endothelin receptor ET-B | Inhibition | 30.0 | % | 10.1021/np50099a026 |
| Sus scrofa | Endothelin receptor ET-A | Inhibition | 32.0 | % | 10.1021/np50099a026 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | IC50 | 1770.0 | nM | 10.1021/np9005986 |
| None | Unchecked | Ratio IC50 | 14.0 | None | 10.1039/C2MD20199B |