Destruxin A
AlkaPlorer ID: AK043906
Synonym: None
IUPAC Name: (3R,10S,13S,16S,19S)-10,11,14-trimethyl-13,16-di(propan-2-yl)-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Structure
SMILES: C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C28H45N5O7/c1-9-11-20-26(37)33-15-10-12-19(33)25(36)30-22(16(2)3)27(38)32(8)23(17(4)5)28(39)31(7)18(6)24(35)29-14-13-21(34)40-20/h9,16-20,22-23H,1,10-15H2,2-8H3,(H,29,35)(H,30,36)/t18-,19-,20+,22-,23-/m0/s1
InChIKey: QRPSKGICZOQNNG-GDXKHXNESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Metarhizium anisopliae | Metarhizium | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Beauveria felina | Beauveria | Cordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Trichoderma harzianum | Trichoderma | Hypocreaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 563.6960000000001
TPSA？: 145.43
MolLogP？: 0.4559000000000062
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 13100.0 | nM | 10.1021/acs.jnatprod.0c00808 |
| Homo sapiens | HT-29 | IC50 | 9300.0 | nM | 10.1021/acs.jnatprod.0c00808 |
| Mus musculus | P388 | IC50 | 12500.0 | nM | 10.1021/acs.jnatprod.0c00808 |