DESTRUXIN B
AlkaPlorer ID: AK013594
Synonym: '.beta.-Alanine, N-N-N-N-1-(D-2-hydroxy-4-methyl-1-oxopentyl)-L-prolyl-L-isoleucyl-N-methyl-L-valyl-N-methyl-L-alanyl-, .rho.-lactone', 'MLS002702090', 'Destruxin B', 'Destruxin-B', 'SMR001565659', 'MLSMR'
IUPAC Name: (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChI: InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20-,21-,22+,24-,25-/m0/s1
InChIKey: GNBHVMBELHWUIF-VTSYCQLTSA-N
Reference
Dihydrodestruxin a: A natural destruxin from Metarhizium anisopliae
PubChem CID: 11124817
LOTUS: LTS0272029
SuperNatural Ⅲ: SN0110105-12
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Metarhizium indigoticum | Metarhizium | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 593.7660000000002
TPSA？: 152.41000000000005
MolLogP？: 2.9966000000000035
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Hepatitis B virus | Hepatitis B virus | IC50 | 0.2 | ug.mL-1 | 10.1021/np50118a007 |
| Homo sapiens | Hep 3B2 | Activity | 2.0 | uM | 10.1021/np970475c |
| Homo sapiens | Hep 3B2 | Activity | 35.0 | mU/ml | 10.1021/np970475c |
| Homo sapiens | Hep 3B2 | Ratio | 19.0 | None | 10.1021/np970475c |
| Oryctolagus cuniculus | Oryctolagus cuniculus | IC50 | 1000000.0 | nM | 10.1021/jm000168v |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np970475c |