(5Z,9Z)-14-Methyl-5,9-pentadecadienoic acid

Details

• Internal ID: 21da2750-acb1-4f71-8ed2-68cefb78c77e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (5Z,9Z)-14-methylpentadeca-5,9-dienoic acid
• SMILES (Canonical): CC(C)CCCC=CCCC=CCCCC(=O)O
• SMILES (Isomeric): CC(C)CCC/C=C\CC/C=C\CCCC(=O)O
• InChI: InChI=1S/C16H28O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5-8,15H,3-4,9-14H2,1-2H3,(H,17,18)/b7-5-,8-6-
• InChI Key: PKYKYVUOJCITJQ-SFECMWDFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.96
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• SCHEMBL5381163
• BDBM50478451
• (5z,9z)-14-methyl-5,9-pentadeca-dienoic acid
• (5Z,9Z)-14-Methyl-5,9-pentadecadienoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.7311	73.11%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5633	56.33%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8271	82.71%
OATP1B3 inhibitior	-	0.2822	28.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5553	55.53%
P-glycoprotein inhibitior	-	0.9412	94.12%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	-	0.6419	64.19%
CYP2C9 substrate	+	0.6453	64.53%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.8970	89.70%
CYP2C19 inhibition	-	0.9541	95.41%
CYP2D6 inhibition	-	0.9661	96.61%
CYP1A2 inhibition	+	0.7074	70.74%
CYP2C8 inhibition	-	0.9896	98.96%
CYP inhibitory promiscuity	-	0.9587	95.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6515	65.15%
Carcinogenicity (trinary)	Non-required	0.7383	73.83%
Eye corrosion	+	0.9385	93.85%
Eye irritation	+	0.7775	77.75%
Skin irritation	+	0.6154	61.54%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4731	47.31%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	+	0.9152	91.52%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5169	51.69%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7992	79.92%
Acute Oral Toxicity (c)	III	0.5896	58.96%
Estrogen receptor binding	-	0.8194	81.94%
Androgen receptor binding	-	0.9380	93.80%
Thyroid receptor binding	+	0.7336	73.36%
Glucocorticoid receptor binding	-	0.5208	52.08%
Aromatase binding	-	0.7753	77.53%
PPAR gamma	+	0.7690	76.90%
Honey bee toxicity	-	0.9855	98.55%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9642	96.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.61%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.92%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.85%	96.47%
CHEMBL1781	P11387	DNA topoisomerase I	86.08%	97.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.96%	100.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	84.68%	92.26%
CHEMBL1907	P15144	Aminopeptidase N	81.64%	93.31%
CHEMBL340	P08684	Cytochrome P450 3A4	80.83%	91.19%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 10106262
• NPASS: NPC48162