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Melinacidin IV

AlkaPlorer ID: AK017374

Synonym: '', 'Melinacidin IV', '37934-52-4'

IUPAC Name: (1S,2S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

Structure

SMILES: CN1C(=O)[C@]23SS[C@@]1(CO)C(=O)N2[C@H]1NC2=CC=CC=C2C1([C@@]12C4=CC=CC=C4N[C@@H]1N1C(=O)[C@]4(CO)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O

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InChI: InChI=1S/C30H28N6O8S4/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28?,29-,30-/m0/s1

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InChIKey: VGJIEAUSEFTEPX-LTEJGUQOSA-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: 728.8560000000003

TPSA？: 186.22

MolLogP？: -0.7243999999999997

Number of H-Donors: 6

Number of H-Acceptors: 14

RingCount: 12

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A2780 IC50 54.0 nM 10.1021/np3000443
Homo sapiens A549 IC50 22.0 nM 10.1021/np3000443
Homo sapiens Bel-7402 IC50 5.0 nM 10.1021/np3000443
Homo sapiens BGC-823 IC50 47.0 nM 10.1021/np3000443
Homo sapiens HCT-8 IC50 52.0 nM 10.1021/np3000443

Metabolism Information