Molecule

Spumigin J

AlkaPlorer ID: AK086537

Synonym: None

IUPAC Name: (2R)-6-amino-2-[[(2S,4S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carbonyl]-methylamino]hexanoic acid

Structure

SMILES: C[C@H]1C[C@@H](C(=O)N(C)[C@H](CCCCN)C(=O)O)N(C(=O)[C@@H](CCC2=CC=C(O)C=C2)N=C(O)[C@H](O)CC2=CC=C(O)C=C2)C1

InChI: InChI=1S/C32H44N4O8/c1-20-17-27(31(42)35(2)26(32(43)44)5-3-4-16-33)36(19-20)30(41)25(15-10-21-6-11-23(37)12-7-21)34-29(40)28(39)18-22-8-13-24(38)14-9-22/h6-9,11-14,20,25-28,37-39H,3-5,10,15-19,33H2,1-2H3,(H,34,40)(H,43,44)/t20-,25+,26+,27-,28+/m0/s1

InChIKey: GYOYQEPTCVDBLP-FTNGLENOSA-N

Reference

Thrombin Inhibitors from the Freshwater Cyanobacterium <i>Anabaena compacta</i>

PubChem CID: 71458275

LOTUS: LTS0189674

NPASS: NPC63931

{

NPAtlas: NPA028717

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Anabaena	Nostocaceae	Nostocales	Cyanophyceae	Cyanobacteriota	None	Bacteria
None	Compacta	Crambidae	Lepidoptera	Insecta	Arthropoda	Metazoa	Eukaryota

Properties Information

Molecule Weight: 612.7240000000002

TPSA？: 197.22

MolLogP？: 2.2367000000000026

Number of H-Donors: 6

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bos taurus	Thrombin	EC50	4900.0	nM	10.1021/np300282a
Homo sapiens	Cathepsin B	EC50	700.0	nM	10.1021/np300282a
None	Unchecked	Ratio EC50	7.0	None	10.1021/np300282a