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Grassystatin D

AlkaPlorer ID: AK110475

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]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

Structure

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

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InChI: InChI=1S/C48H78N8O12/c1-12-29(6)41(44(63)50-30(7)45(64)55(10)37(25-32-17-14-13-15-18-32)47(66)56-22-16-19-36(56)48(67)68-11)53-40(60)26-38(58)33(23-27(2)3)51-43(62)35(20-21-39(49)59)54(9)46(65)34(24-28(4)5)52-42(61)31(8)57/h13-15,17-18,27-31,33-38,41,57-58H,12,16,19-26H2,1-11H3,(H2,49,59)(H,50,63)(H,51,62)(H,52,61)(H,53,60)/t29-,30-,31-,33-,34-,35-,36-,37+,38-,41-/m0/s1

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InChIKey: LRAVCRYIDZOXGD-YACSFGTRSA-N

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Source

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

Properties Information

Molecule Weight: 959.196

TPSA？: 302.13

MolLogP？: 4.952970000000012

Number of H-Donors: 8

Number of H-Acceptors: 12

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cathepsin D Activity 8.0 % 10.1021/acs.jnatprod.7b00551
Homo sapiens Cathepsin D IC50 100.0 nM 10.1021/acs.jnatprod.7b00551
Homo sapiens Cathepsin D IC50 2000.0 nM 10.1021/acs.jnatprod.7b00551
Homo sapiens Cathepsin D IC50 5500.0 nM 10.1021/acs.jnatprod.7b00551
Homo sapiens Cathepsin D Inhibition nan % 10.1021/acs.jnatprod.7b00551
Homo sapiens Cathepsin E IC50 30.0 nM 10.1021/acs.jnatprod.7b00551
Homo sapiens Cathepsin E IC50 100.0 nM 10.1021/acs.jnatprod.7b00551
Homo sapiens Cathepsin E Inhibition nan % 10.1021/acs.jnatprod.7b00551
Homo sapiens MDA-MB-231 Activity nan None 10.1021/acs.jnatprod.7b00551
None Unchecked Ratio IC50 66.6 None 10.1021/acs.jnatprod.7b00551
None Unchecked Ratio IC50 183.0 None 10.1021/acs.jnatprod.7b00551

Metabolism Information