Molecule

Grassystatin E

AlkaPlorer ID: AK110477

Synonym: None

IUPAC Name: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

Structure

SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC

InChI: InChI=1S/C47H76N8O12/c1-11-28(6)40(44(63)49-29(7)41(60)51-34(24-31-16-13-12-14-17-31)46(65)55-21-15-18-36(55)47(66)67-10)53-39(59)25-37(57)32(22-26(2)3)50-43(62)35(19-20-38(48)58)54(9)45(64)33(23-27(4)5)52-42(61)30(8)56/h12-14,16-17,26-30,32-37,40,56-57H,11,15,18-25H2,1-10H3,(H2,48,58)(H,49,63)(H,50,62)(H,51,60)(H,52,61)(H,53,59)/t28-,29-,30-,32-,33-,34+,35-,36-,37-,40-/m0/s1

InChIKey: LWDPHBQVPKIFQR-WBGBVLSYSA-N

Reference

Grassystatins D–F, Potent Aspartic Protease Inhibitors from Marine Cyanobacteria as Potential Antimetastatic Agents Targeting Invasive Breast Cancer

PubChem CID: 139589855

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NPAtlas: NPA022511

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Cancer	Cancridae	Decapoda	Malacostraca	Arthropoda	Metazoa	Eukaryota

Properties Information

Molecule Weight: 945.169

TPSA？: 295.97

MolLogP？: 0.1996000000000033

Number of H-Donors: 8

Number of H-Acceptors: 12

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi