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name Structure Reference Source Properties Activities Metabolism

Emestrin H

AlkaPlorer ID: AK105247

Synonym: None

IUPAC Name: (1S,4R,7R,14S)-4-benzyl-14-hydroxy-4,7-bis(methylsulfanyl)-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-diene-3,6-dione

Structure

SMILES: CS[C@@]1(CC2=CC=CC=C2)N=C(O)[C@]2(SC)CC3=COC=C[C@H](O)[C@H]3N2C1=O

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InChI: InChI=1S/C20H22N2O4S2/c1-27-19(10-13-6-4-3-5-7-13)18(25)22-16-14(12-26-9-8-15(16)23)11-20(22,28-2)17(24)21-19/h3-9,12,15-16,23H,10-11H2,1-2H3,(H,21,24)/t15-,16-,19+,20+/m0/s1

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InChIKey: QWIIIAQJVPBQHG-XAMWDVODSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Podospora australis Podospora Podosporaceae Sordariales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 418.5400000000001

TPSA？: 82.36000000000001

MolLogP？: 2.7074000000000007

Number of H-Donors: 2

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cryptococcus neoformans Cryptococcus neoformans Activity None None 10.1021/acs.jnatprod.6b00498
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity None None 10.1021/acs.jnatprod.6b00498
Staphylococcus aureus Staphylococcus aureus Activity None None 10.1021/acs.jnatprod.6b00498
None NON-PROTEIN TARGET Activity None None 10.1021/acs.jnatprod.6b00498

Metabolism Information