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Chloropeptin

AlkaPlorer ID: AK003173

Synonym: None

IUPAC Name: (2R)-2-[[[(18R,21R,24R,27R,30S)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-19,22,25,37-tetrahydroxy-29-methyl-28-oxo-2-oxa-14,20,23,26,29-pentazahexacyclo[30.2.2.13,7.05,24.08,13.012,16]heptatriaconta-1(34),3,5,7(37),8,10,12,15,19,22,25,32,35-tridecaen-30-yl]-hydroxymethylidene]amino]-2-(4-hydroxyphenyl)acetic acid

Structure

SMILES: CN1C(=O)[C@@H](C2=CC(Cl)=C(O)C(Cl)=C2)N=C(O)[C@@H]2N=C(O)[C@@H](C3=CC(Cl)=C(O)C(Cl)=C3)N=C(O)[C@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)CC3=CNC4=C(C=CC=C34)C3=CC2=CC(=C3O)OC2=CC=C(C=C2)C[C@H]1C(O)=N[C@@H](C(=O)O)C1=CC=C(O)C=C1

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InChI: InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1

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InChIKey: FRRCHJPQSWYJSH-OZICGBTHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Streptomyces sp. Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria

Properties Information

Molecule Weight: 1328.783

TPSA？: 360.31000000000006

MolLogP？: 12.558099999999984

Number of H-Donors: 12

Number of H-Acceptors: 14

RingCount: 11

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens T-cell surface antigen CD4 IC50 130.0 nM 10.1016/s0960-894x(02)00919-8
Human immunodeficiency virus 1 Human immunodeficiency virus 1 Virucidal 5.0 uM 10.1021/np000632z
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase IC50 400.0 nM 10.1021/np000632z
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase IC50 5000.0 nM 10.1021/np000632z
Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase (FabI) IC50 300.0 nM 10.1016/j.ejmech.2020.112757
Staphylococcus aureus Staphylococcus aureus MIC 4.0 ug.mL-1 10.1016/j.ejmech.2020.112757
None Unchecked IC50 10.0 nM 10.1016/s0960-894x(02)00919-8
None Unchecked IC50 380.0 nM 10.1016/s0960-894x(02)00919-8
None Unchecked IC50 2000.0 nM 10.1016/j.bmcl.2004.01.056
None Unchecked IC50 32000.0 nM 10.1016/j.bmcl.2004.01.056
None Unchecked Inhibition nan % 10.1128/aac.00670-09

Metabolism Information