Kosotoxin

Details

• Internal ID: da9c3290-471b-49d1-9eff-e4c2c4d86efe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
• SMILES (Canonical): CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)C)O)C)O)C)O
• SMILES (Isomeric): CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)C)O)C)O)C)O
• InChI: InChI=1S/C25H32O8/c1-10(2)17(26)15-21(30)14(19(28)12(5)22(15)33-8)9-25(7)23(31)13(6)20(29)16(24(25)32)18(27)11(3)4/h10-11,28-31H,9H2,1-8H3
• InChI Key: WJMWQOAVNBMCKR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₈
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20971797 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 4.40

Synonyms

• 1400-16-4
• Kosins from hagenia abyssinica
• 6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
• 6-{[2,6-Dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
• DTXSID00930691
• AKOS040752276
• 4-(2,6-dihydroxy-3-isobutyryl-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-2-isobutyryl-4,6-dimethylcyclohexa-2,5-dien-1-one
• 4-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl]methyl]-3,5-dihydroxy-2,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.36%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.31%	95.17%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.76%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.95%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.34%	94.00%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	83.14%	95.39%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.44%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.33%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.07%	96.47%
CHEMBL4072	P07858	Cathepsin B	80.80%	93.67%

Plants that contains it

• Hagenia abyssinica

Cross-Links

• PubChem: 3083701
• LOTUS: LTS0192962
• wikiData: Q82906108