Pentadecanedioic acid

Details

• Internal ID: fd24201c-f15e-47c8-abfa-b5a24f40e751
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: pentadecanedioic acid
• SMILES (Canonical): C(CCCCCCC(=O)O)CCCCCCC(=O)O
• SMILES (Isomeric): C(CCCCCCC(=O)O)CCCCCCC(=O)O
• InChI: InChI=1S/C15H28O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2,(H,16,17)(H,18,19)
• InChI Key: BTZVDPWKGXMQFW-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₄
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.80

Synonyms

• 1460-18-0
• 1,15-Pentadecanedioic acid
• 0C9LD26ZA0
• UNII-0C9LD26ZA0
• DTXSID1074337
• pentadecanedioate
• RefChem:171336
• DTXCID7034753
• 679-810-7
• BTZVDPWKGXMQFW-UHFFFAOYSA-N
• MFCD00039534
• Pentadecanedioicacid
• SCHEMBL36032
• orb2664451
• CHEBI:165387
• LMFA01170021
• AKOS016010374
• CS-W012352
• DS-4571
• HY-W011636
• FP142603
• SY049938
• P0909
• T89085
• F242454

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	2.8 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.14%	92.26%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	82.34%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%

Plants that contains it

• Pinus radiata

Cross-Links

• PubChem: 160576
• LOTUS: LTS0196125
• wikiData: Q72499692