Chrysosporazine E
AlkaPlorer ID: AK123413
Synonym: None
IUPAC Name: 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
Structure
SMILES: CC(=O)N1C[C@H](CC2=CC(O)=C3OCOC3=C2)N(C(=O)C2=CC=CC=C2)C[C@@H]1CC1=CC=CC=C1
InChI: InChI=1S/C28H28N2O5/c1-19(31)29-16-24(13-21-14-25(32)27-26(15-21)34-18-35-27)30(28(33)22-10-6-3-7-11-22)17-23(29)12-20-8-4-2-5-9-20/h2-11,14-15,23-24,32H,12-13,16-18H2,1H3/t23-,24-/m0/s1
InChIKey: JDHFJTGFKAYMMX-ZEQRLZLVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Chrysosporium sp. | Chrysosporium | Onygenaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 472.5410000000002
TPSA？: 79.31000000000002
MolLogP？: 3.647800000000003
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | P-glycoprotein 1 | IC50 | 3130.0 | nM | 10.1021/acs.jmedchem.1c01989 |
| Homo sapiens | P-glycoprotein 1 | Ratio IC50 | 1.8 | None | 10.1021/acs.jmedchem.1c01989 |
| Homo sapiens | SW620/AD300 | Ratio IC50 | 0.2 | None | 10.1021/acs.jmedchem.1c01989 |
| None | Unchecked | IC50 | 30000.0 | nM | 10.1021/acs.jmedchem.1c01989 |