Molecule

Neodysidenin

AlkaPlorer ID: AK006022

Synonym: None

IUPAC Name: (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide

Structure

SMILES: C[C@H](C1=NC=CS1)N(C)C(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl

InChI: InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1

InChIKey: MBVQTLXBQHZLRO-YFKTTZPYSA-N

Reference

Structure of (−)-Neodysidenin from Dysidea herbacea. Implications for Biosynthesis of 5,5,5-Trichloroleucine Peptides

PubChem CID: 15482063

LOTUS: LTS0067602

SuperNatural Ⅲ: SN0221429-03

NPASS: NPC145047

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Oxybasis urbica	Oxybasis	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dorstenia barnimiana	Dorstenia	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alibertia macrophylla	Alibertia	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Viguiera cordifolia	Viguiera	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Achillea leptophylla	Achillea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Zieria chevalieri	Zieria	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Umbilicaria proboscidea	Umbilicaria	Umbilicariaceae	Umbilicariales	Lecanoromycetes	Ascomycota	Fungi	Eukaryota
Dioscorea futschauensis	Dioscorea	Dioscoreaceae	Dioscoreales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Uvaria mocoli	Uvaria	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 546.1750000000001

TPSA？: 62.3

MolLogP？: 5.940100000000005

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Arachidonate 12-lipoxygenase	IC50	100000.0	nM	10.1016/j.bmc.2007.08.015
Homo sapiens	Arachidonate 12-lipoxygenase	Ki	17000.0	nM	10.1016/j.bmc.2007.08.015
Homo sapiens	Arachidonate 15-lipoxygenase	IC50	500000.0	nM	10.1016/j.bmc.2007.08.015
Homo sapiens	Arachidonate 15-lipoxygenase	IC50	nan	None	10.1016/j.bmc.2007.08.015
Homo sapiens	Arachidonate 15-lipoxygenase	Ki	500000.0	nM	10.1016/j.bmc.2007.08.015
None	Unchecked	Ratio IC50	5.0	uM	10.1016/j.bmc.2007.08.015
None	Unchecked	Ratio Ki	30.0	None	10.1016/j.bmc.2007.08.015