Wa 493 A
AlkaPlorer ID: AK032312
Synonym: None
IUPAC Name: 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
Structure
SMILES: CCCCCCCCCC[C@@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChI: InChI=1S/C44H71N7O11/c1-8-9-10-11-12-13-14-15-16-26(4)34-24-36(55)50-38(29(7)52)43(60)47-27(5)39(56)46-28(6)40(57)48-32(21-22-35(45)54)41(58)49-33(23-30-17-19-31(53)20-18-30)42(59)51-37(25(2)3)44(61)62-34/h17-20,25-29,32-34,37-38,52-53H,8-16,21-24H2,1-7H3,(H2,45,54)(H,46,56)(H,47,60)(H,48,57)(H,49,58)(H,50,55)(H,51,59)/t26-,27+,28-,29-,32+,33-,34+,37+,38-/m1/s1
InChIKey: BRLXWEGCLDQJEL-OOQNKUTCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Ophiocordyceps | Ophiocordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Fusarium sp. | Fusarium | Nectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 874.0899999999999
TPSA？: 284.45
MolLogP？: 1.6680000000000106
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bipolaris oryzae | Bipolaris oryzae | MIC | 1.0 | ug.mL-1 | 10.1021/np900520b |
| Monilinia fructigena | Monilinia fructigena | MIC | 1.0 | ug.mL-1 | 10.1021/np900520b |
| Venturia inaequalis | Venturia inaequalis | MIC | 1.0 | ug.mL-1 | 10.1021/np900520b |