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Aspereline D

AlkaPlorer ID: AK074037

Synonym: None

IUPAC Name: (2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[1-[[1-[[(2S)-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylbutanamide

Structure

SMILES: CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO)C(C)C)C(C)C

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InChI: InChI=1S/C44H78N10O11/c1-23(2)28(47-35(62)41(11,12)52-36(63)42(13,14)48-26(6)56)31(58)50-39(7,8)34(61)46-29(24(3)4)32(59)51-43(15,16)37(64)53-40(9,10)33(60)45-25(5)30(57)49-44(17,18)38(65)54-21-19-20-27(54)22-55/h23-25,27-29,55H,19-22H2,1-18H3,(H,45,60)(H,46,61)(H,47,62)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,63)(H,53,64)/t25-,27-,28-,29-/m0/s1

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InChIKey: ZNXWJXMRXSYRMW-AMEOFWRWSA-N

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Source

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

Properties Information

Molecule Weight: 923.1669999999996

TPSA？: 302.44

MolLogP？: -0.8552999999999993

Number of H-Donors: 10

Number of H-Acceptors: 11

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Alternaria solani Alternaria solani IC50 100.0 ug.mL-1 10.1021/np900190w
Escherichia coli Escherichia coli IC90 500.0 ug.mL-1 10.1021/np900190w
Pyricularia oryzae Pyricularia oryzae IC50 100.0 ug.mL-1 10.1021/np900190w
Staphylococcus aureus Staphylococcus aureus IC90 500.0 ug.mL-1 10.1021/np900190w

Metabolism Information