W493 B
AlkaPlorer ID: AK023909
Synonym: None
IUPAC Name: 3-[(3S,6R,9S,12R,15S,18R,22S)-3-[(2S)-butan-2-yl]-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-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@@H](C)CC)C(=O)O1
InChI: InChI=1S/C45H73N7O11/c1-8-10-11-12-13-14-15-16-17-27(4)35-25-37(56)51-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(22-23-36(46)55)42(59)50-34(24-31-18-20-32(54)21-19-31)43(60)52-38(26(3)9-2)45(62)63-35/h18-21,26-30,33-35,38-39,53-54H,8-17,22-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,56)(H,52,60)/t26-,27+,28-,29+,30+,33-,34+,35-,38-,39+/m0/s1
InChIKey: HTPODFYRHLWACU-GNLQXBSVSA-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: 888.117
TPSA？: 306.38
MolLogP？: 8.149870000000005
Number of H-Donors: 10
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 |