Molecule

8-Acetonyldihydrochelerythrine

AlkaPlorer ID: AK282988

Synonym: 12,13-Dihydro-1,2-dimethoxy-12-methyl-13-(2-oxopropyl)-[1,3]benzodioxolo[5,6-c]phenanthridine, 13-Acetonyl-12,13-dihydrochelerythrine, 11-Acetonyldihydrochelerythrine, Alkaloid ZT1, 6-Acetonyldihydrochelerythrine

IUPAC Name: 1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one

Structure

SMILES: COC1=CC=C2C3=CC=C4C=C5OCOC5=CC4=C3N(C)C(CC(C)=O)C2=C1OC

InChI: InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3

InChIKey: VGTQLFWIJIABSU-UHFFFAOYSA-N

Reference

Alcaloïdes de Zanthoxylum tsihanimposa

PubChem CID: 443700

CAS: 22864-92-2

LOTUS: LTS0229933

NPASS: NPC23080

COCONUT: CNP0111000.2

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Xylocarpus granatum	Xylocarpus	Meliaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Zanthoxylum	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Argemone mexicana	Argemone	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chelidonium majus	Chelidonium	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Aculeata	Herpotrichiellaceae	Chaetothyriales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Zanthoxylum	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 405.45000000000016

TPSA？: 57.23

MolLogP？: 4.722700000000004

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A-431	Inhibition	nan	%	10.1016/j.bmc.2016.04.059
Homo sapiens	A549	Activity	nan	None	10.1016/j.bmc.2016.04.059
Homo sapiens	HeLa	Activity	nan	None	10.1016/j.bmc.2016.04.059
Homo sapiens	MDA-MB-231	Inhibition	16.13	%	10.1016/j.bmc.2016.04.059
Homo sapiens	MDA-MB-231	Inhibition	20.81	%	10.1016/j.bmc.2016.04.059
Homo sapiens	MDA-MB-231	Inhibition	24.3	%	10.1016/j.bmc.2016.04.059
Human immunodeficiency virus	Human immunodeficiency virus	EC50	1.77	ug.mL-1	10.1016/j.bmc.2016.04.059
None	NON-PROTEIN TARGET	Activity	nan	None	10.1016/j.bmc.2016.04.059
None	NON-PROTEIN TARGET	Inhibition	28.73	%	10.1016/j.bmc.2016.04.059
None	NON-PROTEIN TARGET	Inhibition	36.88	%	10.1016/j.bmc.2016.04.059
None	NON-PROTEIN TARGET	Inhibition	47.84	%	10.1016/j.bmc.2016.04.059
None	Unchecked	Activity	nan	None	10.1016/j.bmc.2016.04.059
None	Unchecked	Delta Tm	1.0	degrees C	10.1016/j.bmc.2016.04.059
None	Unchecked	Delta Tm	2.6	degrees C	10.1016/j.bmc.2016.04.059