Phakellistatin 14
AlkaPlorer ID: AK069976
Synonym: None
IUPAC Name: methyl 2-[(3S,6S,9S,12S,15S,18S,21S)-18-benzyl-3-[(2S)-butan-2-yl]-6,12-dimethyl-9-(2-methylsulfinylethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetate
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](C)N=C(O)[C@H](CCS(C)=O)N=C(O)[C@H](C)N=C(O)[C@H](CC(=O)OC)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C36H53N7O10S/c1-7-20(2)29-36(51)43-16-11-14-27(43)35(50)41-25(18-23-12-9-8-10-13-23)34(49)40-26(19-28(44)53-5)33(48)38-21(3)30(45)39-24(15-17-54(6)52)32(47)37-22(4)31(46)42-29/h8-10,12-13,20-22,24-27,29H,7,11,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,49)(H,41,50)(H,42,46)/t20-,21-,22-,24-,25-,26-,27-,29-,54?/m0/s1
InChIKey: ZBIJFJOAXJXGTR-KLZQDHKKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Phakellia | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 775.9259999999999
TPSA？: 259.22
MolLogP？: 3.6019000000000068
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | P388 | ED50 | 5.0 | ug ml-1 | 10.1021/np040092w |