Phakellistatin 13

Phakellistatin 13

Names
IUPAC name Cyclo(glycyl-L-prolyl-L-threonyl-L-leucyl-L-tryptophyl-L-prolyl-L-phenylalanyl)
Systematic IUPAC name Cyclo(glycyl-L-prolyl-L-threonyl-L-leucyl-L-tryptophyl-L-prolyl-L-phenylalanyl)
Identifiers
CAS Number	493012-52-5^N[[1]]
3D model (JSmol)	Interactive image
ChEBI	CHEBI:181743
ChEMBL	ChEMBL510827
ChemSpider	9300779
PubChem CID	11125657
CompTox Dashboard (EPA)	DTXSID901045610
InChI InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1 Key: GCYCNNNVEBIXIM-SKOSDCFOSA-N InChI=1/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1 Key: GCYCNNNVEBIXIM-SKOSDCFOBM
SMILES C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC(C)C)O
Properties
Chemical formula	C42H54N8O8
Molar mass	798.942 g·mol^−1
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Phakellistatin 13 is a cytotoxic cycloheptapeptide isolated from marine sponge.[2]

References

1. "KNApSAcK Metabolite Information - C00026792". www.knapsackfamily.com.
2. Li, W. L.; Yi, Y. H.; Wu, H. M.; Xu, Q. Z.; Tang, H. F.; Zhou, D. Z.; Lin, H. W.; Wang, Z. H. (January 2003). "Isolation and structure of the cytotoxic cycloheptapeptide phakellistatin 13". J. Nat. Prod. 66 (1): 146–8. doi:10.1021/np020223y. PMID 12542366.