Molecule

Abrine

AlkaPlorer ID: AK000037

Synonym: None

IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

SMILES: CN[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O

InChI: InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1

InChIKey: CZCIKBSVHDNIDH-NSHDSACASA-N

PubChem CID: 160511

CAS: 526-31-8

LOTUS: LTS0110642

NPASS: NPC248041

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus fumigatus	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Abrus precatorius	Abrus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Abrus fruticulosus	Abrus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria
Abrus pulchellus	Abrus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 218.256

TPSA？: 65.12

MolLogP？: 1.383

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Aspergillus fumigatus	Brevianamide F prenyltransferase	Activity	3.7	%	10.1021/np800501m
Aspergillus fumigatus	Brevianamide F prenyltransferase	Activity	29.4	%	10.1021/np800501m
Homo sapiens	Lysine-specific demethylase 4D-like	Potency	15848.9	nM	None
Homo sapiens	SLC16A10 protein	Activity	80.0	%	10.1006/geno.2001.6678
Homo sapiens	Solute carrier organic anion transporter family member 1B1	Inhibition	86.73	%	10.1124/mol.112.084152
Homo sapiens	Solute carrier organic anion transporter family member 1B3	Inhibition	98.3	%	10.1124/mol.112.084152
Rattus norvegicus	Monocarboxylate transporter 10	Activity	70.0	%	10.1074/jbc.m009462200
Rattus norvegicus	Monocarboxylate transporter 10	Ki	3100000.0	nM	10.1074/jbc.m009462200
None	Unchecked	Activity	113.5	%	10.1021/np800501m
None	Unchecked	Activity	125.6	%	10.1021/np800501m

AKRT ID	Reaction	Reaction Link ID
AKRT010842	CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>CN[C@@H](Cc1c[nH]c2c(CC=C(C)C)cccc12)C(=O)O	enzymemap_41304
AKRT010843	CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(=O)O	enzymemap_40433
AKRT010844	CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O>>C=O	enzymemap_23385
AKRT010845	CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O>>N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	RXN0-301