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Protuboxepin A

AlkaPlorer ID: AK080980

Synonym: None

IUPAC Name: (4S,7R)-7-benzyl-4-butan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione

Structure

SMILES: CCC(C)[C@@H]1NC(=O)[C@@H](CC2=CC=CC=C2)N2C1=NC1=C(C=CC=CO1)C2=O

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InChI: InChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14?,17-,18+/m1/s1

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InChIKey: UOBOWSHNMYJJFQ-QIWLAUOQSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus sp. Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 377.4440000000001

TPSA？: 73.22

MolLogP？: 3.163400000000002

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Apoptosis regulator Bcl-2 Activity nan None 10.1016/j.bmc.2012.04.039
Homo sapiens Cyclin-dependent kinase 1 Inhibition nan % 10.1016/j.bmc.2012.04.039
Homo sapiens HeLa Activity nan None 10.1016/j.bmc.2012.04.039
Homo sapiens HeLa Inhibition nan % 10.1016/j.bmc.2012.04.039
Homo sapiens Hep 3B2 Activity nan None 10.1016/j.bmc.2012.04.039
Homo sapiens HL-60 IC50 75000.0 nM 10.1021/np100880b
Homo sapiens K562 IC50 250000.0 nM 10.1021/np100880b
Homo sapiens MDA-MB-231 Activity nan None 10.1016/j.bmc.2012.04.039
Homo sapiens MDA-MB-231 IC50 130000.0 nM 10.1021/np100880b
Sus scrofa Tubulin Activity nan None 10.1016/j.bmc.2012.04.039
None ADMET IC50 180000.0 nM 10.1021/np100880b
None Molecular identity unknown Activity 2.26 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 5.21 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 6.12 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 7.0 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 7.31 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 7.44 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 10.12 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 10.83 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 18.76 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 20.54 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 20.83 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 23.7 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 26.04 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 34.4 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 39.47 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 41.93 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 46.67 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity 49.09 % 10.1016/j.bmc.2012.04.039
None Molecular identity unknown Activity nan None 10.1016/j.bmc.2012.04.039
None NON-PROTEIN TARGET Activity nan None 10.1016/j.bmc.2012.04.039
None NON-PROTEIN TARGET IC50 150000.0 nM 10.1021/np100880b
None Unchecked Activity nan None 10.1016/j.bmc.2012.04.039
None Unchecked Kd 71300.0 nM 10.1016/j.bmc.2012.04.039

Metabolism Information