Ajmalicine

Representations & DB's id
ChEBI:	CHEBI:2524
ChEMBL:	CHEMBL123325
PubChem:	441975
IUPAC:	methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Standard InChI:	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
Standard InChI Key:	GRTOGORTSDXSFK-XJTZBENFSA-N
SMILES:	COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C

Molecular propeties
AlogP:	3.18
Hydrogen bonds acceptors:	4
Hydrogen bonds donors:	1
Rotatable bonds:	1
Number of rings:	5
Molecular Weight:	352.18
Topological polar surface area:	54.6
Number of aromatic rings:	2
Fsp3:	0.476
Number of carbons:	21

Plant sources

Part of plant	Plant name	Ref.
Plant	Atropa belladonna

Activity Type	Activity Value	Target Name	UniProt ID
Ki	3.3 nM	Cytochrome P450 2D6	P10635
Ki	4.6 nM	Cytochrome P450 2D6	P10635
Ki	14 nM	Cytochrome P450 2D6	P10635
Ki	5.7 nM	Cytochrome P450 2D6	P10635
Ki	3.5 nM	Cytochrome P450 2D6	P10635
Ki	13 nM	Cytochrome P450 2D6	P10635
Ki	4.6 nM	Cytochrome P450 2D6	P10635
Potency	70.8 nM	Prelamin-A/C	P02545
Potency	7.1 nM	Prelamin-A/C	P02545
Potency	12589.3 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	12589.3 nM	Cytochrome P450 2C19	P33261
Potency	5011.9 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	5011.9 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	12589.3 nM	Hemoglobin beta chain	P68871
Potency	7.9 nM	Cytochrome P450 2D6	P10635
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	2 nM	Cytochrome P450 2D6	P10635
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	10000 nM	Cytochrome P450 2C9	P11712
Potency	15848.9 nM	Histone acetyltransferase GCN5	Q92830
Potency	7943.3 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7