methyl (2S)-1-[(2R)-2-[[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]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
AlkaPlorer ID: AK138883
Synonym: None
IUPAC Name: methyl (2S)-1-[(2R)-2-[[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]acetyl]-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)=NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC
InChI: InChI=1S/C47H76N8O12/c1-11-29(6)41(44(63)49-26-40(60)53(8)36(24-31-16-13-12-14-17-31)46(65)55-21-15-18-35(55)47(66)67-10)52-39(59)25-37(57)32(22-27(2)3)50-43(62)34(19-20-38(48)58)54(9)45(64)33(23-28(4)5)51-42(61)30(7)56/h12-14,16-17,27-30,32-37,41,56-57H,11,15,18-26H2,1-10H3,(H2,48,58)(H,49,63)(H,50,62)(H,51,61)(H,52,59)/t29-,30-,32-,33-,34-,35-,36+,37-,41-/m0/s1
InChIKey: OFVXANJIRQGPPI-GSALMZDJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 945.169
TPSA？: 302.13
MolLogP？: 4.564470000000012
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 | IC50 | 900.0 | nM | 10.1021/acs.jnatprod.7b00551 |
| Homo sapiens | Cathepsin E | IC50 | 5.0 | nM | 10.1021/acs.jnatprod.7b00551 |
| None | Unchecked | Ratio IC50 | 180.0 | None | 10.1021/acs.jnatprod.7b00551 |