Molecule

Sceptrin

AlkaPlorer ID: AK313044

Synonym: None

IUPAC Name: N-[[2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide

Structure

SMILES: NC1=NC=C(C2C(CNC(=O)C3=CC(Br)=CN3)C(CNC(=O)C3=CC(Br)=CN3)C2C2=CN=C(N)N2)N1

InChI: InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)

InChIKey: YPZNLFZLPZWWAD-UHFFFAOYSA-N

Reference

Agelastatin E, Agelastatin F, and Benzosceptrin C from the Marine Sponge <i>Agelas dendromorpha</i>

PubChem CID: 5178

LOTUS: LTS0090303

COCONUT: CNP0228342.4

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Agelas schmidtii	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
Agelas dispar	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Hymeniacidon	Halichondriidae	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
Axinella sp.	Axinella	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Agelas clathrodes	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
Agelas novaecaledoniae	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
Agelas sceptrum	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
Agelas nakamurai	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
unidentified	None	None	None	None	None	None	None
Agelas conifera	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Hymeniacidon	Halichondriidae	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 620.31

TPSA？: 199.18

MolLogP？: 2.4517999999999995

Number of H-Donors: 8

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi