Emestrin E
AlkaPlorer ID: AK058800
Synonym: 'Emestrin E'
IUPAC Name: (1R,3S,9S,23S,24R,34R)-23,34-dihydroxy-15,19-dimethoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.11,4.12,24.112,16.118,22.03,9]tetratriaconta-4,7,12(33),13,15,18,20,22(32)-octaene-11,29,31-trione
Structure
SMILES: COC1=C2C=C(C=C1)C(=O)O[C@H]1C=COC=C3[C@@H](O)[C@]45SSSS[C@@](C(=O)N4[C@@H]31)([C@@H](O)C1=CC(=C(OC)C=C1)O2)N(C)C5=O
InChI: InChI=1S/C28H24N2O10S4/c1-29-25(34)28-23(32)15-12-38-9-8-18-21(15)30(28)26(35)27(29,41-43-44-42-28)22(31)13-4-6-16(36-2)19(10-13)39-20-11-14(24(33)40-18)5-7-17(20)37-3/h4-12,18,21-23,31-32H,1-3H3/t18-,21-,22-,23+,27+,28+/m0/s1
InChIKey: BSACXXWPBIKXAX-KCEIGVIJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Podospora australis | Podospora | Podosporaceae | Sordariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 676.772
TPSA？: 144.3
MolLogP？: 3.624000000000003
Number of H-Donors: 2
Number of H-Acceptors: 14
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 25.6 | ug.mL-1 | 10.1021/acs.jnatprod.6b00498 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | nan | None | 10.1021/acs.jnatprod.6b00498 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/acs.jnatprod.6b00498 |
| None | NON-PROTEIN TARGET | MIC | 25.6 | ug.mL-1 | 10.1021/acs.jnatprod.6b00498 |