Pullularin A
AlkaPlorer ID: AK039409
Synonym: None
IUPAC Name: (3R,6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-6,7,13-trimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Structure
SMILES: CC[C@H](C)[C@H]1C(O)=N[C@@H](CC2=CC=C(OCC=C(C)C)C=C2)C(=O)N(C)[C@@H](C)C(=O)O[C@H](CC2=CC=CC=C2)C(=O)N2CCC[C@H]2C(O)=N[C@@H](CO)C(=O)N1C
InChI: InChI=1S/C42H57N5O9/c1-8-27(4)36-38(50)43-32(23-30-16-18-31(19-17-30)55-22-20-26(2)3)39(51)45(6)28(5)42(54)56-35(24-29-13-10-9-11-14-29)41(53)47-21-12-15-34(47)37(49)44-33(25-48)40(52)46(36)7/h9-11,13-14,16-20,27-28,32-36,48H,8,12,15,21-25H2,1-7H3,(H,43,50)(H,44,49)/t27-,28-,32-,33-,34-,35+,36-/m0/s1
InChIKey: BUMLCRVQYPLJEH-LRTXEJQWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Dothioraceae | Dothideales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 775.944
TPSA？: 181.87000000000003
MolLogP？: 4.095700000000004
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 25.0 | ug.mL-1 | 10.1016/j.ejmech.2011.12.029 |