Chrysosporazine B
AlkaPlorer ID: AK123391
Synonym: None
IUPAC Name: (3R,11S,11aS)-2-acetyl-3-benzoyl-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](C(=O)C4=CC=CC=C4)N(C(C)=O)C[C@H]23)=CC2=C1OCO2
InChI: InChI=1S/C29H26N2O6/c1-17(32)30-14-22-26(19-12-24(35-2)28-25(13-19)36-16-37-28)20-10-6-7-11-21(20)29(34)31(22)15-23(30)27(33)18-8-4-3-5-9-18/h3-13,22-23,26H,14-16H2,1-2H3/t22-,23-,26+/m1/s1
InChIKey: IDANOMWCBLGPHR-PLXFJCCSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Chrysosporium sp. | Chrysosporium | Onygenaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 498.53500000000025
TPSA？: 85.38000000000001
MolLogP？: 3.493800000000003
Number of H-Donors: 0
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | P-glycoprotein 1 | IC50 | 220.0 | nM | 10.1021/acs.jmedchem.1c01989 |
| Homo sapiens | P-glycoprotein 1 | Ratio IC50 | 26.1 | None | 10.1021/acs.jmedchem.1c01989 |
| Homo sapiens | SW620/AD300 | Ratio IC50 | 3.2 | 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 |