Molecule

6-acetonyldihydrochelerythrine

AlkaPlorer ID: AK002327

Synonym: None

IUPAC Name: 1-[(13S)-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@@H](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/t18-/m0/s1

InChIKey: VGTQLFWIJIABSU-SFHVURJKSA-N

Reference

Alcaloïdes de Zanthoxylum tsihanimposa

PubChem CID: 185516

LOTUS: LTS0167510

SuperNatural Ⅲ: SN0389878-02

NPASS: NPC193906

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Cephalocroton cordofanus	Cephalocroton	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Salisaeta longa	Salisaeta	Salisaetaceae	Rhodothermales	Rhodothermia	Rhodothermota	None	Bacteria
Garcinia lucida	Garcinia	Clusiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Argemone mexicana	Argemone	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Colletotrichum acutatum	Colletotrichum	Glomerellaceae	Glomerellales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Chilo auricilius	Chilo	Crambidae	Lepidoptera	Insecta	Arthropoda	Metazoa	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
Chlorocebus sabaeus	Vero	IC50	15300.0	nM	10.1021/np0702281
Homo sapiens	HCT-116	Activity	19.0	%	10.1021/np500161n
Homo sapiens	HCT-116	Activity	22.0	%	10.1021/np500161n
Homo sapiens	HCT-116	Activity	nan	None	10.1021/np500161n
Homo sapiens	SW-620	Activity	22.0	%	10.1021/np500161n
Homo sapiens	SW-620	Activity	27.0	%	10.1021/np500161n
Homo sapiens	SW-620	Activity	34.0	%	10.1021/np500161n
Homo sapiens	SW-620	Activity	65.0	%	10.1021/np500161n
Homo sapiens	SW-620	Activity	nan	None	10.1021/np500161n
Homo sapiens	SW-620	FC	1.1	None	10.1021/np500161n
Homo sapiens	SW-620	IC50	3800.0	nM	10.1021/np500161n
Leishmania donovani	Leishmania donovani	Activity	57.4	%	10.1021/np0702281
Leishmania donovani	Leishmania donovani	IC50	6600.0	nM	10.1021/np0702281
Leishmania donovani	Leishmania donovani	Inhibition	23.0	%	10.1021/np0702281
Leishmania donovani	Leishmania donovani	Inhibition	87.0	%	10.1021/np0702281
Leishmania donovani	Leishmania donovani	Inhibition	100.0	%	10.1021/np0702281
Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	3900.0	nM	10.1021/np0702281
None	NON-PROTEIN TARGET	Activity	25.0	%	10.1021/np500161n
None	NON-PROTEIN TARGET	Activity	65.0	%	10.1021/np500161n
None	NON-PROTEIN TARGET	FC	1.2	None	10.1021/np500161n
None	NON-PROTEIN TARGET	FC	1.3	None	10.1021/np500161n
None	NON-PROTEIN TARGET	IC50	2400.0	nM	10.1021/np500161n