Molecule

Monocrotaline

AlkaPlorer ID: AK306939

Synonym: 14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione

IUPAC Name: 5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

SMILES: CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23

InChI: InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

InChIKey: QVCMHGGNRFRMAD-UHFFFAOYSA-N

PubChem CID: 4246

CAS: 315-22-0

LOTUS: LTS0262380

COCONUT: CNP0112982.8

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Crotalaria burhia	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Lindelofia	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crotalaria spectabilis	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crotalaria aegyptiaca	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cynoglossum creticum	Cynoglossum	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crotalaria retusa	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 325.361

TPSA？: 96.3

MolLogP？: -0.3925999999999994

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Geminin	Potency	651.3	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	5804.8	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	6513.1	nM	None
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Trichomonas vaginalis	Trichomonas vaginalis	Inhibition	74.0	%	10.1016/j.ejmech.2017.11.029