(4S,5E)-4-hydroperoxytrideca-1,5-dien-7,9-diyne

Details

• Internal ID: e863df9c-376c-476a-be56-d7028eed307c
• Taxonomy: Organic oxygen compounds > Organic hydroperoxides > Allylic hydroperoxides
• IUPAC Name: (4S,5E)-4-hydroperoxytrideca-1,5-dien-7,9-diyne
• InChI: InChI=1S/C13H16O2/c1-3-5-6-7-8-9-10-12-13(15-14)11-4-2/h4,10,12-14H,2-3,5,11H2,1H3/b12-10+/t13-/m0/s1
• InChI Key: WPHGBTOENKUAQH-XSNHNAGMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.40

Synonyms

There are no found synonyms.

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	94.96%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.13%	83.57%
CHEMBL240	Q12809	HERG	91.81%	89.76%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.01%	92.86%
CHEMBL221	P23219	Cyclooxygenase-1	89.66%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.82%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.10%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.64%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.47%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	82.36%	87.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.51%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.63%	96.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.55%	96.38%

Plants that contains it

• Acanthus ebracteatus
• Alangium premnifolium
• Capparis flavicans
• Cineraria saxifraga

Cross-Links

• PubChem: 162932058
• LOTUS: LTS0071644
• wikiData: Q105126250