UNPD97514
AlkaPlorer ID: AK577633
Synonym: None
IUPAC Name: (12E,25Z,29S)-5,16,21,32-tetrabromo-4,20,29-trihydroxy-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=C(OC3=CC(=CC(Br)=C3O)C/C(=N\O)C(O)=NC[C@@H](O)C3=CC=C(OC4=CC(=CC(Br)=C4O)CCN=C1O)C(Br)=C3)C(Br)=C2
InChI: InChI=1S/C34H28Br4N4O9/c35-20-7-16-1-3-27(20)50-30-13-18(9-23(38)32(30)45)11-25(42-49)34(47)40-15-26(43)19-2-4-28(21(36)14-19)51-29-12-17(8-22(37)31(29)44)5-6-39-33(46)24(10-16)41-48/h1-4,7-9,12-14,26,43-45,48-49H,5-6,10-11,15H2,(H,39,46)(H,40,47)/b41-24-,42-25+/t26-/m1/s1
InChIKey: YBDUMXZBKBTNGS-VEGWVUODSA-N
Reference
New bastadins from the sponge Ianthella basta
PubChem CID: 9589366
CAS: 127687-08-5
LOTUS: LTS0052122
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aiolochroia crassa | Aiolochroia | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 956.233
TPSA？: 209.51
MolLogP？: 8.680500000000004
Number of H-Donors: 7
Number of H-Acceptors: 11
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Ryanodine receptor 1 | EC50 | 5800.0 | nM | 10.1021/np020382h |