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Chetracin D

AlkaPlorer ID: AK013182

Synonym: 'Chetracin D'

IUPAC Name: (1R,4S,7S,8S)-8-hydroxy-9-[(1R,4S,7S,8S,9S)-8-hydroxy-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(hydroxymethyl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

Structure

SMILES: CS[C@@]1(CO)C(=O)N2[C@H]3NC4=CC=CC=C4C3([C@@]34C5=CC=CC=C5N[C@@H]3N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(SC)[C@H]4O)[C@H](O)[C@]2(SC)C(=O)N1C

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InChI: InChI=1S/C34H40N6O8S4/c1-37-27(47)33(51-5)21(43)31(17-11-7-9-13-19(17)35-23(31)39(33)25(45)29(37,15-41)49-3)32-18-12-8-10-14-20(18)36-24(32)40-26(46)30(16-42,50-4)38(2)28(48)34(40,52-6)22(32)44/h7-14,21-24,35-36,41-44H,15-16H2,1-6H3/t21-,22-,23+,24+,29-,30-,31+,32?,33-,34-/m0/s1

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InChIKey: VNGGJOJJOWAMMM-GOBDJBKVSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Oidiodendron truncatum Oidiodendron Myxotrichaceae None Leotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 788.9960000000002

TPSA？: 186.22

MolLogP？: -0.0623999999999973

Number of H-Donors: 6

Number of H-Acceptors: 14

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A2780 IC50 1650.0 nM 10.1021/np3000443
Homo sapiens A549 IC50 140.0 nM 10.1021/np3000443
Homo sapiens Bel-7402 IC50 810.0 nM 10.1021/np3000443
Homo sapiens BGC-823 IC50 1830.0 nM 10.1021/np3000443
Homo sapiens HCT-8 IC50 1060.0 nM 10.1021/np3000443

Metabolism Information