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Emestrin J

AlkaPlorer ID: AK105260

Synonym: None

IUPAC Name: [(1R,8S,9S,12R)-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)O[C@H]2C=COC=C3C[C@]45SS[C@](CC6=CC=CC=C6)(C(=O)N4[C@@H]32)N(C)C5=O)C=C1O

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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/t21-,22-,26+,27+/m0/s1

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InChIKey: BLIVHWUOHVIKNC-DOQQYFFYSA-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: 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
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