Molecule

Anabaenopeptin G

AlkaPlorer ID: AK024107

Synonym: None

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

Structure

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

InChI: InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-37(52-49(67)53-39(48(65)66)28-33-15-23-36(59)24-16-33)43(60)54-42(30(4)7-2)46(63)51-38(25-17-31-11-19-34(57)20-12-31)47(64)56(5)40(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,63)(H,54,60)(H,55,61)(H,65,66)(H2,52,53,67)/t29-,30-,37+,38-,39-,40-,41-,42-/m0/s1

InChIKey: HXYYQLNMRLHXGK-KORPHNGVSA-N

Reference

Anabaenopeptins G and H, Potent Carboxypeptidase A inhibitors from the cyanobacterium Oscillatoria agardhii (NIES-595)

PubChem CID: 21575382

LOTUS: LTS0067530

SuperNatural Ⅲ: SN0138516-03

NPASS: NPC304074

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Elsholtzia bodinieri	Elsholtzia	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ambrosia cordifolia	Ambrosia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Romalea microptera	Romalea	Romaleidae	Orthoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Desmanthus illinoensis	Desmanthus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sistotrema raduloides	Sistotrema	Corticiaceae	Corticiales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Narcissus serotinus	Narcissus	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pterocarpus angolensis	Pterocarpus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Croton hieronymi	Croton	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ipomoea purpurea	Ipomoea	Convolvulaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Monomorium fieldi	Monomorium	Formicidae	Hymenoptera	Insecta	Arthropoda	Metazoa	Eukaryota

Properties Information

Molecule Weight: 930.113

TPSA？: 275.8299999999999

MolLogP？: 3.4062000000000063

Number of H-Donors: 10

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Carboxypeptidase A1	IC50	0.007	ug.mL-1	10.1021/np000120k
Homo sapiens	Carboxypeptidase A1	IC50	2.0	nM	10.1016/j.bmcl.2016.09.008