Secoemestrin C1; 4''-Me ether
AlkaPlorer ID: AK313208
Synonym: Emestrin J
IUPAC Name: (12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.01,10.03,9]hexadeca-3,6-dien-8-yl) 3-hydroxy-4-methoxybenzoate
Structure
SMILES: COC1=CC=C(C(=O)OC2C=COC=C3CC45SSC(CC6=CC=CC=C6)(C(=O)N4C32)N(C)C5=O)C=C1O
InChI: InChI=1S/C27H24N2O7S2/c1-28-24(32)27-14-18-15-35-11-10-21(36-23(31)17-8-9-20(34-2)19(30)12-17)22(18)29(27)25(33)26(28,37-38-27)13-16-6-4-3-5-7-16/h3-12,15,21-22,30H,13-14H2,1-2H3
InChIKey: BLIVHWUOHVIKNC-UHFFFAOYSA-N
Reference
Emestrins: Anti-<i>Cryptococcus</i> Epipolythiodioxopiperazines from <i>Podospora australis</i>
PubChem CID: 163029062
LOTUS: LTS0110443
COCONUT: CNP0307237.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Podospora australis | Podospora | Podosporaceae | Sordariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 552.6300000000003
TPSA？: 105.61
MolLogP？: 3.4572000000000025
Number of H-Donors: 1
Number of H-Acceptors: 9
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|