Molecule

Anabaenopeptin F

AlkaPlorer ID: AK018161

Synonym: None

IUPAC Name: (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

Structure

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O

InChI: InChI=1S/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/m0/s1

InChIKey: RAUPUVQHUFXDQT-IYLLGVDMSA-N

Reference

Protease inhibitors from a Slovenian Lake Bled toxic waterbloom of the cyanobacterium Planktothrix rubescens

PubChem CID: 44387258

LOTUS: LTS0171169

SuperNatural Ⅲ: SN0320398-03

NPASS: NPC198254

{

NPAtlas: NPA007971

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Planktothrix	Microcoleaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria
Microcystis aeruginosa	Microcystis	Microcystaceae	Chroococcales	Cyanophyceae	Cyanobacteriota	None	Bacteria
None	Oscillatoria	Oscillatoriaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 851.0190000000001

TPSA？: 299.7699999999999

MolLogP？: 0.389600000000012

Number of H-Donors: 10

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Carboxypeptidase A1	Activity	nan	None	10.1021/np000120k
Homo sapiens	Carboxypeptidase A1	IC50	1100.0	nM	10.1021/jm501840b
Homo sapiens	Carboxypeptidase A1	IC50	24000.0	nM	10.1016/j.bmcl.2016.09.008
Homo sapiens	Carboxypeptidase B2 isoform A	IC50	1.5	nM	10.1021/jm501840b
Homo sapiens	Carboxypeptidase N, catalytic subunit	IC50	2700.0	nM	10.1021/jm501840b
Homo sapiens	Coagulation factor VII	IC50	35000.0	nM	10.1021/jm501840b
Homo sapiens	Coagulation factor X	IC50	38000.0	nM	10.1021/jm501840b
Homo sapiens	Coagulation factor XI	IC50	3900.0	nM	10.1021/jm501840b
Homo sapiens	Dual specificity phosphatase Cdc25B	Activity	nan	None	10.1021/np0005356
Homo sapiens	Dual specificity protein phosphatase 3	Activity	nan	None	10.1021/np0005356
Homo sapiens	Thrombin	IC50	350.0	nM	10.1021/jm501840b
Homo sapiens	Thrombin	Inhibition	nan	%	10.1021/np4006844
Homo sapiens	Trypsin	Inhibition	nan	%	10.1021/np4006844
None	Unchecked	Activity	nan	None	10.1021/np0005356
None	Unchecked	IC50	nan	ug.mL-1	10.1016/s0960-894x(99)00191-2
None	Unchecked	Inhibition	38.1	%	10.1021/np0005356
None	Unchecked	Inhibition	41.5	%	10.1021/np0005356