(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S)-50-AMINO-5,11,29,35,47-PENTAKIS(4-AMINOBUTYL)-8,32-DI-SEC-BUTYL-17,23,41-TRIS(3-GUANIDINOPROPYL)-2,20,44-TRIISOBUTYL-26-ISOPROPYL-14,38-DIMETHYL-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-HEXADECAOXO-51-PHENYL-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-HEXADECAAZAHENPENTACONTAN-1-OIC ACID

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MNXYIZULWUNEHO-HAZBXKOASA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C98H181N31O18/c1-15-59(11)77(93(144)122-66(36-21-26-44-100)86(137)126-75(95(146)147)53-57(7)8)128-88(139)67(37-22-27-45-101)116-79(130)61(13)115-83(134)71(41-31-49-112-97(107)108)120-91(142)74(52-56(5)6)125-85(136)72(42-32-50-113-98(109)110)121-92(143)76(58(9)10)127-87(138)69(39-24-29-47-103)123-94(145)78(60(12)16-2)129-89(140)68(38-23-28-46-102)117-80(131)62(14)114-82(133)70(40-30-48-111-96(105)106)119-90(141)73(51-55(3)4)124-84(135)65(35-20-25-43-99)118-81(132)64(104)54-63-33-18-17-19-34-63/h17-19,33-34,55-62,64-78H,15-16,20-32,35-54,99-104H2,1-14H3,(H,114,133)(H,115,134)(H,116,130)(H,117,131)(H,118,132)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,145)(H,124,135)(H,125,136)(H,126,137)(H,127,138)(H,128,139)(H,129,140)(H,146,147)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C98H181N31O18
Molecular Weight 2081.68
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None
Assay Description Organism Bioactivity Reference
Antifungal activity against Aspergillus flavus 70-GFP assessed as vacuolization in spores at 6 uM after 8 hr by microscopic analysis relative to control Aspergillus flavus None
Antifungal activity against Aspergillus flavus 70-GFP assessed as thick germ tube at 25 uM after 8 hr by microscopic analysis relative to control Aspergillus flavus None
Antifungal activity against Aspergillus flavus 70-GFP assessed as short germ tube at 25 uM after 8 hr by microscopic analysis relative to control Aspergillus flavus None
Antifungal activity against Aspergillus flavus 70-GFP assessed as vacuolization in spores at 12.5 uM after 8 hr by microscopic analysis relative to control Aspergillus flavus None
Antifungal activity against Aspergillus flavus 70-GFP assessed as germ tube breakage at 12.5 uM after 8 hr by microscopic analysis relative to control Aspergillus flavus None
Antifungal activity against Aspergillus flavus 70-GFP assessed as reduction in spore germination at 12.5 uM after 8 hr by microscopic analysis relative to control Aspergillus flavus None
Antifungal activity against Aspergillus flavus 70-GFP assessed as reduction in spore germination at 25 uM after 8 hr by microscopic analysis relative to control Aspergillus flavus 75.0 %
Antifungal activity against Rhizoctonia solani SRRC 1443 assessed as appearance of extracellular material surrounding hyphae at 20 uM after 48 hr by microscopic analysis Rhizoctonia solani None
Antifungal activity against Rhizoctonia solani SRRC 1443 assessed as thin hyphae at 20 uM after 48 hr by microscopic analysis Rhizoctonia solani None
Antifungal activity against Rhizoctonia solani SRRC 1443 assessed as rough hyphae at 20 uM after 48 hr by microscopic analysis Rhizoctonia solani None
Antifungal activity against Rhizoctonia solani SRRC 1443 assessed as jagged hyphae at 20 uM after 48 hr by microscopic analysis Rhizoctonia solani None
Antibacterial activity against Xanthomonas citri subsp. malvacearum race 18 after 24 to 48 hr Xanthomonas citri subsp. malvacearum 1250.0 nM Antibacterial activity against Xanthomonas citri subsp. malvacearum race 18 after 24 to 48 hr Xanthomonas citri subsp. malvacearum 190.0 nM
Antibacterial activity against Pseudomonas syringae pv. tabaci after 24 to 48 hr Pseudomonas syringae pv. tabaci 2250.0 nM Antibacterial activity against Pseudomonas syringae pv. tabaci after 24 to 48 hr Pseudomonas syringae pv. tabaci 520.0 nM
Antifungal activity against Pythium ultimum var. sporangiiferum after 48 hr by microplate assay Pythium ultimum var. sporangiiferum 13330.0 nM Antifungal activity against Pythium ultimum var. sporangiiferum after 48 hr by microplate assay Pythium ultimum var. sporangiiferum None
Antifungal activity against Rhizoctonia solani SRRC 1443 after 48 hr by microplate assay Rhizoctonia solani 26700.0 nM Antifungal activity against Rhizoctonia solani SRRC 1443 after 48 hr by microplate assay Rhizoctonia solani None
Antifungal activity against Phytophthora parasitica after 48 hr by microplate assay Phytophthora parasitica 4670.0 nM Antifungal activity against Phytophthora parasitica after 48 hr by microplate assay Phytophthora parasitica None
Antifungal activity against Phytophthora cinnamomi after 48 hr by microplate assay Phytophthora cinnamomi 4670.0 nM Antifungal activity against Phytophthora cinnamomi after 48 hr by microplate assay Phytophthora cinnamomi None
Antifungal activity against Thielaviopsis basicola SRRC 1277 after 24 to 48 hr Thielaviopsis basicola 6000.0 nM Antifungal activity against Thielaviopsis basicola SRRC 1277 after 24 to 48 hr Thielaviopsis basicola 520.0 nM
Antifungal activity against Verticillium dahliae SRRC 1030 after 24 to 48 hr Verticillium dahliae 5250.0 nM Antifungal activity against Verticillium dahliae SRRC 1030 after 24 to 48 hr Verticillium dahliae 600.0 nM
Antifungal activity against Penicillium italicum SRRC 2352 after 24 to 48 hr Penicillium italicum 25000.0 nM Antifungal activity against Penicillium italicum SRRC 2352 after 24 to 48 hr Penicillium italicum 5920.0 nM
Antifungal activity against Fusarium oxysporum SRRC 187 after 24 to 48 hr Fusarium oxysporum 12500.0 nM Antifungal activity against Fusarium oxysporum SRRC 187 after 24 to 48 hr Fusarium oxysporum 2050.0 nM
Antifungal activity against Fusarium graminearum SRRC 1042 after 24 to 48 hr Fusarium graminearum 25000.0 nM Antifungal activity against Fusarium graminearum SRRC 1042 after 24 to 48 hr Fusarium graminearum 2100.0 nM
Antifungal activity against Fusarium verticillioides SRRC 1082 after 24 to 48 hr Fusarium verticillioides 12500.0 nM Antifungal activity against Fusarium verticillioides SRRC 1082 after 24 to 48 hr Fusarium verticillioides 880.0 nM
Antifungal activity against Claviceps purpurea SRRC 118 after 24 to 48 hr Claviceps purpurea 20000.0 nM Antifungal activity against Claviceps purpurea SRRC 118 after 24 to 48 hr Claviceps purpurea 1600.0 nM
Antifungal activity against Cercospora kikuchii SRRC 1078 after 24 to 48 hr Cercospora kikuchii 25000.0 nM Antifungal activity against Cercospora kikuchii SRRC 1078 after 24 to 48 hr Cercospora kikuchii 8670.0 nM
Antifungal activity against Colletotrichum destructivum ATCC 42492 after 24 to 48 hr Colletotrichum destructivum 25000.0 nM Antifungal activity against Colletotrichum destructivum ATCC 42492 after 24 to 48 hr Colletotrichum destructivum 13020.0 nM
Antifungal activity against Aspergillus flavus 70-GFP after 24 to 48 hr Aspergillus flavus 25000.0 nM Antifungal activity against Aspergillus flavus 70-GFP after 24 to 48 hr Aspergillus flavus 11010.0 nM
Antifungal activity against Alternaria alternata SRRC 1107 after 24 to 48 hr Alternaria alternata 25000.0 nM Antifungal activity against Alternaria alternata SRRC 1107 after 24 to 48 hr Alternaria alternata 12390.0 nM
Antifungal activity against Aspergillus flavus 70-W after 24 to 48 hr Aspergillus flavus 25000.0 nM Antifungal activity against Aspergillus flavus 70-W after 24 to 48 hr Aspergillus flavus 7750.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2270644
PubChem 25077574
CONTENTS