Molecule

Buphanidrine

AlkaPlorer ID: AK044924

Synonym: None

IUPAC Name: (1S,13R,15R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene

Structure

SMILES: COC1=C2CN3CC[C@]4(C=C[C@H](OC)C[C@@H]34)C2=CC2=C1OCO2

InChI: InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4,8,11,15H,5-7,9-10H2,1-2H3/t11-,15+,18+/m0/s1

InChIKey: RNEXSBPDDRJJIY-BKGUAONASA-N

Reference

Poisoning with Boophane disticha: a forensic case

PubChem CID: 338023

CAS: 1162-10-3

LOTUS: LTS0207793

SuperNatural Ⅲ: SN0329996-01

NPASS: NPC75958

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Coryphantha cornifera	Coryphantha	Cactaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dorstenia turbinata	Dorstenia	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alternanthera philoxeroides	Alternanthera	Amaranthaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dermocybe sanguinea	Dermocybe	Cortinariaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Tanacetum cinerariifolium	Tanacetum	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phacelocarpus peperocarpos	Phacelocarpus	Phacelocarpaceae	Gigartinales	Florideophyceae	Rhodophyta	None	Eukaryota
None	None	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Psorothamnus arborescens	Psorothamnus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crinum macowanii	Crinum	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Artemisia pygmaea	Artemisia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 315.36900000000014

TPSA？: 40.16

MolLogP？: 2.2245

Number of H-Donors: 0

Number of H-Acceptors: 5

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus subtilis	Bacillus subtilis	MIC	130.0	ug.mL-1	10.1016/j.bmcl.2017.09.052
Escherichia coli	Escherichia coli	MIC	63.0	ug.mL-1	10.1016/j.bmcl.2017.09.052
Homo sapiens	BJ	IC50	26200.0	nM	10.1016/j.bmcl.2012.08.005
Homo sapiens	CCRF-CEM	IC50	50000.0	nM	10.1016/j.bmcl.2012.08.005
Homo sapiens	G-361	IC50	50000.0	nM	10.1016/j.bmcl.2012.08.005
Homo sapiens	HeLa	IC50	50000.0	nM	10.1016/j.bmcl.2012.08.005
Homo sapiens	K562	IC50	50000.0	nM	10.1016/j.bmcl.2012.08.005
Homo sapiens	MCF7	IC50	50000.0	nM	10.1016/j.bmcl.2012.08.005
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	63.0	ug.mL-1	10.1016/j.bmcl.2017.09.052
Staphylococcus aureus	Staphylococcus aureus	MIC	63.0	ug.mL-1	10.1016/j.bmcl.2017.09.052