Haligramide A; 21,21,36-S,S,S-Trioxide
AlkaPlorer ID: AK299928
Synonym: Waiakeamide 21-sulfone
IUPAC Name: 2-benzyl-26-(2-methylsulfinylethyl)-11-(2-methylsulfonylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone
Structure
SMILES: CS(=O)CCC1NC(=O)C2=CSC(=N2)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CCS(C)(=O)=O)NC(=O)C2CCCN2C(=O)C2CCCN2C1=O
InChI: InChI=1S/C37H49N7O9S3/c1-55(51)19-14-24-35(48)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-56(2,52)53)36(49)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-54-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)
InChIKey: ASCOKNFOTWZMFE-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Haliclona sp. | Haliclona | Chalinidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 832.0399999999997
TPSA？: 212.33
MolLogP？: 0.3162000000000078
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|