Molecule

Chrysosporazine A

AlkaPlorer ID: AK123388

Synonym: None

IUPAC Name: (11S,11aS)-2-acetyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-11,11a-dihydro-1H-pyrazino[1,2-b]isoquinolin-6-one

Structure

SMILES: COC1=CC([C@H]2C3=CC=CC=C3C(=O)N3C=CN(C(C)=O)C[C@H]23)=CC2=C1OCO2

InChI: InChI=1S/C22H20N2O5/c1-13(25)23-7-8-24-17(11-23)20(15-5-3-4-6-16(15)22(24)26)14-9-18(27-2)21-19(10-14)28-12-29-21/h3-10,17,20H,11-12H2,1-2H3/t17-,20+/m1/s1

InChIKey: XXMYEEZJCBJUQK-XLIONFOSSA-N

Reference

Chrysosporazines A–E: P-Glycoprotein Inhibitory Piperazines from an Australian Marine Fish Gastrointestinal Tract-Derived Fungus, <i>Chrysosporium</i> sp. CMB-F214

PubChem CID: 146683258

LOTUS: LTS0140980

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NPAtlas: NPA026839

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Chrysosporium sp.	Chrysosporium	Onygenaceae	Onygenales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 392.4110000000002

TPSA？: 68.31

MolLogP？: 2.7135000000000016

Number of H-Donors: 0

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	800.0	nM	10.1021/acs.jmedchem.1c01989
Homo sapiens	P-glycoprotein 1	Ratio IC50	7.2	None	10.1021/acs.jmedchem.1c01989
Homo sapiens	SW620/AD300	Ratio IC50	0.9	None	10.1021/acs.jmedchem.1c01989
None	Unchecked	IC50	30000.0	nM	10.1021/acs.jmedchem.1c01989