None
AlkaPlorer ID: AK324109
Synonym: None
IUPAC Name: (2S)-N-[1-[(2S)-1-[1-[2-[(2S)-1-[1-[(2S)-2-[N-[(2S)-1-[1-[1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2S)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic 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(=N)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@H](CO)CC1=CC=CC=C1)C(C)C)C(C)C
InChI: InChI=1S/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
InChIKey: YPZSDWIWYLTCKG-UTXLBGCNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trichoderma longibrachiatum | Trichoderma | Hypocreaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1963.3569999999995
TPSA？: 779.7100000000004
MolLogP？: 13.33080999999999
Number of H-Donors: 25
Number of H-Acceptors: 24
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Acholeplasma laidlawii | Acholeplasma laidlawii | MIC | 1560.0 | nM | 10.1021/np000240s |
| Homo sapiens | MDA-MB-231 | IC50 | 5600.0 | nM | 10.1021/acs.jnatprod.7b00189 |
| Homo sapiens | MDA-MB-435 | IC50 | 4900.0 | nM | 10.1021/acs.jnatprod.7b00189 |
| Homo sapiens | OVCAR-3 | IC50 | 1500.0 | nM | 10.1021/acs.jnatprod.7b00189 |
| Mycoplasma mycoides subsp. mycoides SC | Mycoplasma mycoides subsp. mycoides SC | MIC | 12500.0 | nM | 10.1021/np000240s |
| Mycoplasmoides gallisepticum | Mycoplasmoides gallisepticum | MIC | 6250.0 | nM | 10.1021/np000240s |
| Spiroplasma apis | Spiroplasma apis | MIC | 6250.0 | nM | 10.1021/np000240s |
| Spiroplasma citri | Spiroplasma citri | MIC | 3120.0 | nM | 10.1021/np000240s |
| Spiroplasma floricola | Spiroplasma floricola | MIC | 6250.0 | nM | 10.1021/np000240s |