UNPD158558
AlkaPlorer ID: AK318603
Synonym: None
IUPAC Name: [(12Z,25Z,28E)-16,21,32,36-tetrabromo-20-hydroxy-12,25-bis(hydroxyimino)-11,26-dioxo-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),28,30,33,36-tridecaen-4-yl] hydrogen sulfate
Structure
SMILES: O=S(=O)(O)OC1=C2C=C(C=C1)CCN=C(O)/C(=N/O)CC1=CC(Br)=C(OC3=C(O)C(Br)=CC(=C3)CC(=N\O)/C(O)=N/C=C/C3=CC=C(O2)C(Br)=C3)C(Br)=C1
InChI: InChI=1S/C34H26Br4N4O11S/c35-21-9-17-1-3-27(21)51-29-15-18(2-4-28(29)53-54(48,49)50)6-8-40-33(44)25(41-46)13-19-11-23(37)32(24(38)12-19)52-30-16-20(10-22(36)31(30)43)14-26(42-47)34(45)39-7-5-17/h1-5,7,9-12,15-16,43,46-47H,6,8,13-14H2,(H,39,45)(H,40,44)(H,48,49,50)/b7-5+,41-25+,42-26+
InChIKey: ZTKIGVVADIRILR-HIHPLZGUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ianthella flabelliformis | Ianthella | Ianthellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1018.282
TPSA？: 232.64999999999995
MolLogP？: 9.093800000000002
Number of H-Donors: 6
Number of H-Acceptors: 12
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | Activity | nan | None | 10.1021/np100010z |
| None | Unchecked | Inhibition | 57.0 | % | 10.1021/np100010z |
| None | Unchecked | Inhibition | 87.0 | % | 10.1021/np100010z |