Molecule

Kempopeptin B

AlkaPlorer ID: AK046469

Synonym: None

IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide

Structure

SMILES: CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC2=CC=C(OC)C(Br)=C2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C

InChI: InChI=1S/C46H73BrN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)/t26-,27+,30-,31-,32-,35+,36-,37-,38-,39-/m0/s1

InChIKey: BESCRSMOIPNLKZ-PKCAXSCZSA-N

Reference

Kempopeptins A and B, Serine Protease Inhibitors with Different Selectivity Profiles from a Marine Cyanobacterium, <i>Lyngbya</i> sp<i>.</i>

PubChem CID: 25112655

LOTUS: LTS0013002

SuperNatural Ⅲ: SN0023525-03

NPASS: NPC248822

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NPAtlas: NPA007769

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Lyngbya	Oscillatoriaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 994.039

TPSA？: 267.90000000000003

MolLogP？: 1.7931000000000128

Number of H-Donors: 7

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Sus scrofa	Pancreatic elastase	IC50	67000.0	nM	10.1021/np8002172
None	Unchecked	IC50	8400.0	nM	10.1021/np8002172
None	Unchecked	IC50	67000.0	nM	10.1021/np8002172