Haterumadioxin A

Details

• Internal ID: cb60f296-7383-4f99-b8f4-32d026e18c2e
• Taxonomy: Organic oxygen compounds > Organic oxides > Organic peroxides > Dialkyl peroxides
• IUPAC Name: 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetic acid
• InChI: InChI=1S/C18H30O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,13-14,16H,5-8,11-12H2,1-4H3,(H,19,20)/b10-9+/t14-,16-,18+/m0/s1
• InChI Key: ZQUICPBUMISQIC-MCRIOUDWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₄
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.21440943 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.00

Synonyms

• haterumadioxin A
• CHEMBL428146
• SCHEMBL1230727
• 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetic acid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.96%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.94%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.51%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.24%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.22%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.54%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10425522
• LOTUS: LTS0080634
• wikiData: Q105381757