Molecule

Bouchardatine

AlkaPlorer ID: AK007533

Synonym: None

IUPAC Name: 2-(4-oxo-3H-quinazolin-2-yl)-1H-indole-3-carbaldehyde

Structure

SMILES: O=CC1=C(C2=NC(=O)C3=CC=CC=C3N2)NC2=CC=CC=C12

InChI: InChI=1S/C17H11N3O2/c21-9-12-10-5-1-3-7-13(10)18-15(12)16-19-14-8-4-2-6-11(14)17(22)20-16/h1-9,18H,(H,19,20,22)

InChIKey: ZDTNFKKWSCJPNF-UHFFFAOYSA-N

Reference

Alkaloids and limonoids from Bouchardatia neurococca: systematic significance

PubChem CID: 135800540

CAS: 623903-29-7

LOTUS: LTS0091373

COCONUT: CNP0142190

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Bouchardatia neurococca	Bouchardatia	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 289.29400000000004

TPSA？: 78.61

MolLogP？: 2.883900000000001

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HepG2	Activity	24.1	%	10.1016/j.ejmech.2018.01.089
Homo sapiens	HepG2	Activity	nan	None	10.1016/j.bmc.2015.05.057
Homo sapiens	HepG2	IC50	50000.0	nM	10.1016/j.ejmech.2018.01.089
Homo sapiens	HepG2	Inhibition	16.7	%	10.1021/acs.jmedchem.5b01566
Homo sapiens	HepG2	Inhibition	24.1	%	10.1021/acs.jmedchem.5b01566
Homo sapiens	HepG2	Inhibition	nan	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	2.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	5.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	18.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	20.1	%	10.1016/j.ejmech.2018.01.089
Mus musculus	3T3-L1	Activity	40.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	50.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	57.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	80.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	nan	None	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Activity	nan	None	10.1016/j.ejmech.2018.01.089
Mus musculus	3T3-L1	IC50	50000.0	nM	10.1016/j.ejmech.2018.01.089
Mus musculus	3T3-L1	Inhibition	10.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Inhibition	30.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Inhibition	50.0	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	Inhibition	nan	%	10.1016/j.bmc.2015.05.057
Mus musculus	3T3-L1	TIME	120.0	hr	10.1021/acs.jmedchem.5b01566
Mus musculus	Mus musculus	Activity	-11.8	%	10.1016/j.ejmech.2022.114405
Mus musculus	Mus musculus	Activity	14.6	%	10.1016/j.ejmech.2020.112172
None	ADMET	Activity	nan	None	10.1016/j.bmc.2015.05.057
None	Molecular identity unknown	Activity	nan	None	10.1016/j.bmc.2015.05.057
None	Molecular identity unknown	Inhibition	14.8	%	10.1021/acs.jmedchem.5b01566
None	Molecular identity unknown	Inhibition	20.1	%	10.1021/acs.jmedchem.5b01566
None	Molecular identity unknown	Inhibition	nan	%	10.1021/acs.jmedchem.5b01566
None	NON-PROTEIN TARGET	Inhibition	nan	%	10.1016/j.bmc.2015.05.057
None	NON-PROTEIN TARGET	Inhibition	nan	%	10.1021/acs.jmedchem.5b01566
None	No relevant target	solubility	nan	None	10.1016/j.ejmech.2018.01.089
None	Unchecked	Activity	nan	None	10.1016/j.bmc.2015.05.057