Septocylindrin A
AlkaPlorer ID: AK063865
Synonym: None
IUPAC Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(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]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
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(=O)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/C94H155N23O25/c1-49(2)45-60(74(130)111-94(24,25)86(142)116-42-29-33-61(116)75(131)106-67(50(3)4)77(133)114-92(20,21)84(140)115-91(18,19)82(138)105-58(37-40-66(123)124)72(128)104-57(35-38-63(95)120)71(127)101-56(47-97-41-44-118)46-55-31-27-26-28-32-55)102-65(122)48-98-79(135)87(10,11)113-78(134)68(51(5)6)107-83(139)90(16,17)110-73(129)59(36-39-64(96)121)103-69(125)52(7)99-80(136)88(12,13)109-70(126)53(8)100-81(137)89(14,15)112-76(132)62-34-30-43-117(62)85(141)93(22,23)108-54(9)119/h26-28,31-32,49-53,56-62,67-68,97,118H,29-30,33-48H2,1-25H3,(H2,95,120)(H2,96,121)(H,98,135)(H,99,136)(H,100,137)(H,101,127)(H,102,122)(H,103,125)(H,104,128)(H,105,138)(H,106,131)(H,107,139)(H,108,119)(H,109,126)(H,110,129)(H,111,130)(H,112,132)(H,113,134)(H,114,133)(H,115,140)(H,123,124)/t52-,53-,56-,57-,58-,59-,60-,61-,62-,67-,68-/m0/s1
InChIKey: KYDAQHIPEIKSPP-FJZKTHDKSA-N
Reference
Antifungal rosane diterpenes and other constituents of Hugonia castaneifolia
PubChem CID: 73353273
SuperNatural Ⅲ: SN0198560-04
NPASS: NPC77905
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Septocylindrium | Mycosphaerellaceae | Mycosphaerellales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 2007.41
TPSA？: 720.1599999999999
MolLogP？: -4.755599999999931
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 | 32.0 | ug.mL-1 | 10.1021/np060571q |
| Enterococcus faecium | Enterococcus faecium | MIC | 16.0 | ug.mL-1 | 10.1021/np060571q |
| Escherichia coli | Escherichia coli | MIC | 32.0 | ug.mL-1 | 10.1021/np060571q |
| Escherichia coli | Escherichia coli | MIC | 128.0 | ug.mL-1 | 10.1021/np060571q |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 32.0 | ug.mL-1 | 10.1021/np060571q |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 128.0 | ug.mL-1 | 10.1021/np060571q |