Malformin A1
AlkaPlorer ID: AK013093
Synonym: None
IUPAC Name: (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2
InChI: InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14+,15+,16+,17-,18-/m0/s1
InChIKey: RNCGDQLZIATDOU-ZDRBWGSPSA-N
Reference
Structure of malformin A2, reinvestigation of phytotoxic metabolites produced by aspergillus niger
PubChem CID: 14759316
LOTUS: LTS0274895
SuperNatural Ⅲ: SN0329908-04
{NPAtlas: NPA019613
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus tubingensis | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 529.7290000000002
TPSA？: 162.95
MolLogP？: 4.768700000000003
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | U-937 | Activity | nan | None | 10.1016/j.bmcl.2016.09.045 |
| None | NON-PROTEIN TARGET | IC50 | 760.0 | nM | 10.1016/j.bmcl.2016.09.045 |
| None | NON-PROTEIN TARGET | IC50 | 800.0 | nM | 10.1016/j.bmcl.2016.09.045 |