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11,11′-dideoxyverticillin A

AlkaPlorer ID: AK007883

Synonym: None

IUPAC Name: (1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-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]-14,18-dimethyl-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@@]23C[C@]4([C@]56C[C@@]78SS[C@@](C)(C(=O)N7[C@H]5NC5=CC=CC=C56)N(C)C8=O)C5=CC=CC=C5N[C@@H]4N2C(=O)[C@]1(C)SS3

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InChI: InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1

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InChIKey: PVVLIIZIQXDFSP-PNVYSBBASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Penicillium sp. Penicillium Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 664.8600000000001

TPSA？: 105.3

MolLogP？: 3.389200000000001

Number of H-Donors: 2

Number of H-Acceptors: 10

RingCount: 12

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 IC50 630.0 nM 10.1016/j.ejmech.2012.08.010
Homo sapiens Histone-lysine N-methyltransferase SUV39H1 IC50 530.0 nM 10.1016/j.ejmech.2012.08.010

Metabolism Information