Septocylindrin B
AlkaPlorer ID: AK049462
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
Structure
SMILES: CC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CNCCO)CC1=CC=CC=C1)C(C)C)C(C)C
InChI: InChI=1S/C94H156N24O24/c1-49(2)45-60(74(130)112-94(24,25)86(142)117-42-29-33-61(117)75(131)107-67(50(3)4)77(133)115-92(20,21)84(140)116-91(18,19)82(138)106-58(36-39-64(96)122)72(128)105-57(35-38-63(95)121)71(127)102-56(47-98-41-44-119)46-55-31-27-26-28-32-55)103-66(124)48-99-79(135)87(10,11)114-78(134)68(51(5)6)108-83(139)90(16,17)111-73(129)59(37-40-65(97)123)104-69(125)52(7)100-80(136)88(12,13)110-70(126)53(8)101-81(137)89(14,15)113-76(132)62-34-30-43-118(62)85(141)93(22,23)109-54(9)120/h26-28,31-32,49-53,56-62,67-68,98,119H,29-30,33-48H2,1-25H3,(H2,95,121)(H2,96,122)(H2,97,123)(H,99,135)(H,100,136)(H,101,137)(H,102,127)(H,103,124)(H,104,125)(H,105,128)(H,106,138)(H,107,131)(H,108,139)(H,109,120)(H,110,126)(H,111,129)(H,112,130)(H,113,132)(H,114,134)(H,115,133)(H,116,140)/t52-,53-,56-,57-,58-,59-,60-,61-,62-,67-,68-/m0/s1
InChIKey: CRWYZHLCSZFGGI-FJZKTHDKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Septocylindrium | Mycosphaerellaceae | Mycosphaerellales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 2006.426
TPSA？: 725.9499999999998
MolLogP？: -5.354899999999924
Number of H-Donors: 23
Number of H-Acceptors: 25
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 16.0 | ug.mL-1 | 10.1021/np060571q |
| Enterococcus faecium | Enterococcus faecium | MIC | 8.0 | ug.mL-1 | 10.1021/np060571q |
| Escherichia coli | Escherichia coli | MIC | 8.0 | ug.mL-1 | 10.1021/np060571q |
| Escherichia coli | Escherichia coli | MIC | 128.0 | ug.mL-1 | 10.1021/np060571q |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 8.0 | ug.mL-1 | 10.1021/np060571q |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 16.0 | ug.mL-1 | 10.1021/np060571q |