Chrysosporazine C
AlkaPlorer ID: AK123399
Synonym: None
IUPAC Name: (3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
Structure
SMILES: COC1=CC([C@H]2C3=CC=CC=C3C(=O)N3C[C@H](CC4=CC=CC=C4)N(C(C)=O)C[C@H]23)=CC2=C1OCO2
InChI: InChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-13-25(34-2)28-26(14-20)35-17-36-28)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-8-4-3-5-9-19/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1
InChIKey: SLVWEXQROXQSAD-WBWMCNGVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Chrysosporium sp. | Chrysosporium | Onygenaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 484.55200000000025
TPSA？: 68.31
MolLogP？: 3.853600000000004
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | P-glycoprotein 1 | IC50 | 310.0 | nM | 10.1021/acs.jmedchem.1c01989 |
| Homo sapiens | P-glycoprotein 1 | Ratio IC50 | 18.5 | None | 10.1021/acs.jmedchem.1c01989 |
| Homo sapiens | SW620/AD300 | Ratio IC50 | 2.3 | None | 10.1021/acs.jmedchem.1c01989 |
| None | Unchecked | IC50 | 30000.0 | nM | 10.1021/acs.jmedchem.1c01989 |
| None | Unchecked | Stability | nan | % | 10.1021/acs.jmedchem.1c01989 |