179733-11-0
AlkaPlorer ID: AK067081
Synonym: '', 'Kahalalide A'
IUPAC Name: N-[(2R)-1-[[(3S,6S,9R,12R,15R,18S,19R)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
Structure
SMILES: CCC(C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C
InChI: InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27?,28-,29-,32-,33-,34-,35-,36+,37+,38+/m1/s1
InChIKey: WEBZVDAMOOBHRC-YQXJMBKYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Elysia rufescens | Elysia | Plakobranchidae | None | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 894.0800000000002
TPSA？: 270.46
MolLogP？: 0.3221000000000106
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Inhibition | 83.0 | % | 10.1021/jm049841x |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 64.0 | ug.mL-1 | 10.1021/jm049841x |