Septocylindrin A
AlkaPlorer ID: AK063868
Synonym: None
IUPAC Name: (4S)-5-[1,5-dihydroxy-1-[1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]imino-5-iminopentan-2-yl]imino-4-[[2-[[2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1,5-dihydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2R)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-5-iminopentylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-2-methylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-5-hydroxypentanoic 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)=NC(CCC(=N)O)C(O)=NC(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-WIPSJCMQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Septocylindrium | Mycosphaerellaceae | Mycosphaerellales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 2007.41
TPSA？: 784.9600000000004
MolLogP？: 12.469739999999982
Number of H-Donors: 25
Number of H-Acceptors: 25
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|