Haligramide A; 21,36-S,S-Dioxide
AlkaPlorer ID: AK299926
Synonym: Waiakeamide
IUPAC Name: 2-benzyl-11,26-bis(2-methylsulfinylethyl)-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)C2CCCN2C(=O)C2CCCN2C(=O)C(CCS(C)=O)NC(=O)C2=CSC(=N2)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O
InChI: InChI=1S/C37H49N7O8S3/c1-54(51)19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-55(2)52)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)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: RCWNHOHQQLVKBJ-UHFFFAOYSA-N
Reference
Waiakeamide, a Cyclic Hexapeptide from the Sponge <i>Ircinia dendroides</i><sup>1</sup>
PubChem CID: 5682
CAS: 179667-64-2
LOTUS: LTS0012952
COCONUT: CNP0301396.3
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Haliclona sp. | Haliclona | Chalinidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Ircinia dendroides | Ircinia | Irciniidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 816.0409999999999
TPSA？: 195.26
MolLogP？: 0.6501000000000083
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|