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Coronaridine

AlkaPlorer ID: AK023480

Synonym: None

IUPAC Name: methyl (1S,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Structure

SMILES: CC[C@H]1C[C@@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@](C(=O)OC)(C2)[C@H]13

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InChI: InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1

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InChIKey: NVVDQMVGALBDGE-KSWFMABOSA-N

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Properties Information

Molecule Weight: 338.45100000000014

TPSA？: 45.33

MolLogP？: 3.255200000000002

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase IC50 8600.0 nM 10.1016/j.bmcl.2010.08.123
Homo sapiens A2780 IC50 9.9 ug.mL-1 10.1021/np020548e
Homo sapiens A-431 ED50 19.1 ug ml-1 10.1021/np50113a007
Homo sapiens Col2 ED50 20.0 ug ml-1 10.1021/np50113a007
Homo sapiens HCT-116 IC50 11600.0 nM 10.1016/j.bmcl.2015.07.036
Homo sapiens HEK293 IC50 31700.0 nM 10.1016/j.bmcl.2015.07.036
Homo sapiens HEK-293T IC50 40000.0 nM 10.1016/j.bmcl.2015.07.036
Homo sapiens HEK-293T Inhibition nan % 10.1016/j.bmcl.2015.07.036
Homo sapiens HeLa EC50 40000.0 nM 10.1021/acs.jnatprod.9b00856
Homo sapiens HT ED50 20.0 ug ml-1 10.1021/np50113a007
Homo sapiens KB ED50 13.6 ug ml-1 10.1021/np50113a007
Homo sapiens KB IC50 2.6 ug.mL-1 10.1016/j.bmcl.2004.06.074
Homo sapiens KB IC50 11.5 ug.mL-1 10.1016/j.bmcl.2004.06.074
Homo sapiens LNCaP ED50 10.7 ug ml-1 10.1021/np50113a007
Homo sapiens Lu1 ED50 10.9 ug ml-1 10.1021/np50113a007
Homo sapiens RKO IC50 40000.0 nM 10.1016/j.bmcl.2015.07.036
Homo sapiens SK-MEL-2 ED50 20.0 ug ml-1 10.1021/np50113a007
Homo sapiens SW480 Activity nan None 10.1016/j.bmcl.2015.07.036
Homo sapiens SW480 IC50 10400.0 nM 10.1016/j.bmcl.2015.07.036
Homo sapiens SW480 Inhibition nan % 10.1016/j.bmcl.2015.07.036
Homo sapiens Transient receptor potential cation channel subfamily A member 1 Activity 75.0 % 10.1021/np500235b
Homo sapiens Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1021/np500235b
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 16000.0 nM 10.1021/np500235b
Homo sapiens Transient receptor potential cation channel subfamily A member 1 IC50 nan None 10.1021/np500235b
Homo sapiens Vanilloid receptor Activity nan None 10.1021/np500235b
Homo sapiens Vanilloid receptor EC50 nan None 10.1021/np500235b
Homo sapiens Vanilloid receptor IC50 170000.0 nM 10.1021/np500235b
Homo sapiens ZR-75-1 ED50 20.0 ug ml-1 10.1021/np50113a007
Mus musculus P388 ED50 3.8 ug ml-1 10.1021/np50113a007
Mus musculus RAW264.7 IC50 25500.0 nM 10.1021/acs.jnatprod.5b00051
Mus musculus Transient receptor potential cation channel subfamily M member 8 Activity nan None 10.1021/np500235b
Mus musculus Transient receptor potential cation channel subfamily M member 8 EC50 nan None 10.1021/np500235b
Mus musculus Transient receptor potential cation channel subfamily M member 8 IC50 3000.0 nM 10.1021/np500235b
Mus musculus Transient receptor potential cation channel subfamily M member 8 IC50 16000.0 nM 10.1021/np500235b
Mus musculus Transient receptor potential cation channel subfamily M member 8 IC50 nan None 10.1021/np500235b
None ADMET Activity nan None 10.1021/np500235b
None NON-PROTEIN TARGET ED50 1.9 ug ml-1 10.1021/np50113a007
None NON-PROTEIN TARGET ED50 7.5 ug ml-1 10.1021/np50113a007
None NON-PROTEIN TARGET ED50 11.2 ug ml-1 10.1021/np50113a007
None NON-PROTEIN TARGET ED50 12.0 ug ml-1 10.1021/np50113a007
None NON-PROTEIN TARGET IC50 24400.0 nM 10.1016/j.bmcl.2015.07.036
None Unchecked IC50 5800.0 nM 10.1016/j.bmcl.2015.07.036
None Unchecked Inhibition nan % 10.1016/j.bmcl.2015.07.036

Metabolism Information