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Emestrin I

AlkaPlorer ID: AK105254

Synonym: None

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

Structure

SMILES: COC1=CC=C(C(=O)O[C@H]2C=COC=C3C[C@@]4(SC)C(=O)N(C)[C@](CC5=CC=CC=C5)(SC)C(=O)N4[C@@H]32)C=C1O

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InChI: InChI=1S/C29H30N2O7S2/c1-30-26(34)29(40-4)16-20-17-37-13-12-23(38-25(33)19-10-11-22(36-2)21(32)14-19)24(20)31(29)27(35)28(30,39-3)15-18-8-6-5-7-9-18/h5-14,17,23-24,32H,15-16H2,1-4H3/t23-,24-,28+,29+/m0/s1

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InChIKey: DCDQBIQRLOCMAZ-OMICENBGSA-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: 582.7000000000003

TPSA？: 105.61

MolLogP？: 3.788200000000003

Number of H-Donors: 1

Number of H-Acceptors: 9

RingCount: 5

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