Molecule

Agelasine D

AlkaPlorer ID: AK005127

Synonym: None

IUPAC Name: 7-[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methylpurin-9-ium-6-amine;chloride

Structure

SMILES: C/C(=C\CN1C=[N+](C2=NC=NC(=C21)N)C)/CC[C@@H]3C(=C)CC[C@H]4[C@]3(CCCC4(C)C)C.[Cl-]

InChI: InChI=1S/C26H40N5.ClH/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5;/h12,16-17,20-21H,2,7-11,13-15H2,1,3-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-12+;/t20-,21-,26+;/m1./s1

InChIKey: VKMLEXNPDUMVEC-ZHZNLTMTSA-M

Reference

Antifungal Diterpene Alkaloids from the Caribbean Sponge Agelas citrina: Unified Configurational Assignments of Agelasidines and Agelasines

PubChem CID: 46231918

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Agelas citrina	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 458.0940000000004

TPSA？: 60.61

MolLogP？: 2.367300000000001

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Amphibalanus improvisus	Amphibalanus improvisus	Activity	nan	None	10.1016/j.bmc.2009.12.028
Amphibalanus improvisus	Amphibalanus improvisus	Inhibition	nan	%	10.1016/j.bmc.2009.12.028
Homo sapiens	Protein-tyrosine phosphatase 1B	IC50	24000.0	nM	10.1021/acs.jnatprod.5b00375
Mus musculus	L5178Y	GI	1.9	%	10.1016/j.bmc.2009.12.028
Mus musculus	L5178Y	IC50	4030.0	nM	10.1016/j.bmc.2009.12.028
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IZ	14.0	mm	10.1021/acs.jnatprod.5b00375
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	IZ	18.0	mm	10.1021/acs.jnatprod.5b00375
Staphylococcus epidermidis	Staphylococcus epidermidis	GI	nan	None	10.1016/j.bmc.2009.12.028
Staphylococcus epidermidis	Staphylococcus epidermidis	Inhibition	nan	%	10.1016/j.bmc.2009.12.028
Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	87.7	nM	10.1016/j.bmc.2009.12.028
Trypanosoma brucei brucei	Trypanosoma brucei brucei	MIC	14800.0	nM	10.1016/j.bmc.2010.11.012
None	NON-PROTEIN TARGET	IC50	19000.0	nM	10.1021/acs.jnatprod.5b00375
None	NON-PROTEIN TARGET	IC50	36000.0	nM	10.1021/acs.jnatprod.5b00375