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Trichoderin A1

AlkaPlorer ID: AK077786

Synonym: None

IUPAC Name: (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide

Structure

SMILES: CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C/C=C/C(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO)C(C)C)[C@@H](C)CC

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InChI: InChI=1S/C60H108N10O11/c1-19-22-23-24-25-26-30-41(8)52(77)70-33-28-32-45(70)49(74)62-44(36-39(6)29-27-31-43(72)21-3)48(73)65-59(14,15)55(80)68-58(12,13)54(79)64-47(40(7)20-2)50(75)63-46(38(4)5)51(76)66-60(16,17)56(81)67-57(10,11)53(78)61-42(9)37-69(18)34-35-71/h27,31,38-42,44-47,71H,19-26,28-30,32-37H2,1-18H3,(H,61,78)(H,62,74)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,81)(H,68,80)/b31-27+/t39-,40+,41-,42+,44+,45+,46+,47+/m1/s1

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InChIKey: UTAHJHKZUWFBTO-OIVUKLAESA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Trichoderma sp. Trichoderma Hypocreaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 1145.5829999999992

TPSA？: 293.65

MolLogP？: 4.480200000000008

Number of H-Donors: 9

Number of H-Acceptors: 12

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 0.16 ug.mL-1 10.1016/j.bmcl.2010.04.100
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 2.0 ug.mL-1 10.1016/j.bmcl.2010.04.100
Mycolicibacterium smegmatis Mycolicibacterium smegmatis MIC 1.56 ug.mL-1 10.1016/j.bmcl.2010.04.100

Metabolism Information