Molecule

MS-681b

AlkaPlorer ID: AK086243

Synonym: None

IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide

Structure

SMILES: CC[C@](C)(N=C(O)[C@H](C)N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(O)[C@H](CC1=CC=CC=C1)N=C(C)O)C(O)=NCC(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@@](C)(CC)C(O)=N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1

InChI: InChI=1S/C59H90N12O9/c1-11-58(9,69-49(74)40(3)64-52(77)56(5,6)71-53(78)57(7,8)68-50(75)46(65-41(4)72)36-43-27-18-14-19-28-43)54(79)63-39-48(73)67-47(37-44-29-20-15-21-30-44)51(76)70-59(10,12-2)55(80)66-45(35-42-25-16-13-17-26-42)38-62-34-24-33-61-32-23-22-31-60/h13-21,25-30,40,45-47,61-62H,11-12,22-24,31-39,60H2,1-10H3,(H,63,79)(H,64,77)(H,65,72)(H,66,80)(H,67,73)(H,68,75)(H,69,74)(H,70,76)(H,71,78)/t40-,45-,46-,47-,58-,59-/m0/s1

InChIKey: VZDJIKIRSZPOGN-MRQLTWONSA-N

Reference

MS-681a, b, c and d, New Inhibitors of Myosin Light Chain Kinase from Myrothecium sp. KY6568. I. Characterization of Producing Strain and Production, Isolation and Biological Activities.

PubChem CID: 10748732

LOTUS: LTS0170332

SuperNatural Ⅲ: SN0404020-02

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NPAtlas: NPA008461

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Myrothecium sp.	Myrothecium	Stachybotryaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 1111.4439999999993

TPSA？: 343.39

MolLogP？: 9.040000000000006

Number of H-Donors: 12

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi