Heptadecanedioic acid

Details

• Internal ID: 4d9a7eb6-be63-4928-8e37-9582bc7aa9de
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: heptadecanedioic acid
• InChI: InChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
• InChI Key: QCNWZROVPSVEJA-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₂O₄
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.23005950 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

• 2424-90-0
• DTXSID0074340
• heptadecanedioate
• RefChem:145621
• DTXCID3037040
• 680-034-6
• MFCD00673439
• HEPTADECANEDIOICACID
• 1,15-Pentadecanedicarboxylic Acid
• 1,15-Pentadecanedicarboxylic acid; 1,17-Heptadecanedioic acid; Pentadecanedicarboxylic acid; ?-Carboxypalmitic acid
• H0972
• SCHEMBL160390
• SCHEMBL10971650
• CHEBI:165386
• LMFA01170028
• AKOS026673934
• EBC-618325
• AS-57541
• SY054092
• DB-121160
• CS-0085871
• T72138
• EN300-7363801
• F498973
• Z2574926761

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6806	68.06%
Caco-2	-	0.6443	64.43%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8984	89.84%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9620	96.20%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8296	82.96%
P-glycoprotein inhibitior	-	0.8335	83.35%
P-glycoprotein substrate	-	0.9928	99.28%
CYP3A4 substrate	-	0.7996	79.96%
CYP2C9 substrate	+	0.6532	65.32%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9600	96.00%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.9762	97.62%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9924	99.24%
CYP inhibitory promiscuity	-	0.9927	99.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8035	80.35%
Carcinogenicity (trinary)	Non-required	0.7514	75.14%
Eye corrosion	+	0.8498	84.98%
Eye irritation	+	0.9548	95.48%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7411	74.11%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	+	0.9667	96.67%
Reproductive toxicity	-	0.8950	89.50%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6209	62.09%
Acute Oral Toxicity (c)	IV	0.6448	64.48%
Estrogen receptor binding	-	0.7827	78.27%
Androgen receptor binding	-	0.9244	92.44%
Thyroid receptor binding	+	0.5663	56.63%
Glucocorticoid receptor binding	-	0.5744	57.44%
Aromatase binding	-	0.7017	70.17%
PPAR gamma	+	0.7748	77.48%
Honey bee toxicity	-	0.9874	98.74%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7418	74.18%

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: 3083765
• LOTUS: LTS0011128
• wikiData: Q82002711