(5Z,8Z,11Z,14Z,17Z)-nonadeca-5,8,11,14,17-pentaenoic acid

Details

• Internal ID: 4d9f78ec-18e2-472d-9464-5b47e6d1d794
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-nonadeca-5,8,11,14,17-pentaenoic acid
• SMILES (Canonical): CC=CCC=CCC=CCC=CCC=CCCCC(=O)O
• SMILES (Isomeric): C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
• InChI: InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-3,5-6,8-9,11-12,14-15H,4,7,10,13,16-18H2,1H3,(H,20,21)/b3-2-,6-5-,9-8-,12-11-,15-14-
• InChI Key: MBJZKDZVHXHAMD-WVBKPSGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.6480	64.80%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4797	47.97%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	-	0.5870	58.70%
OATP1B3 inhibitior	-	0.2403	24.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6596	65.96%
P-glycoprotein inhibitior	-	0.7607	76.07%
P-glycoprotein substrate	-	0.9689	96.89%
CYP3A4 substrate	-	0.6608	66.08%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9716	97.16%
CYP2C9 inhibition	-	0.8892	88.92%
CYP2C19 inhibition	-	0.9639	96.39%
CYP2D6 inhibition	-	0.9675	96.75%
CYP1A2 inhibition	+	0.6639	66.39%
CYP2C8 inhibition	-	0.9612	96.12%
CYP inhibitory promiscuity	-	0.9660	96.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6735	67.35%
Carcinogenicity (trinary)	Non-required	0.7487	74.87%
Eye corrosion	+	0.9818	98.18%
Eye irritation	-	0.6773	67.73%
Skin irritation	+	0.8297	82.97%
Skin corrosion	-	0.5153	51.53%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6915	69.15%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	+	0.8089	80.89%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	-	0.7305	73.05%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7367	73.67%
Acute Oral Toxicity (c)	III	0.6743	67.43%
Estrogen receptor binding	+	0.7636	76.36%
Androgen receptor binding	-	0.9312	93.12%
Thyroid receptor binding	+	0.5813	58.13%
Glucocorticoid receptor binding	+	0.6761	67.61%
Aromatase binding	-	0.5387	53.87%
PPAR gamma	+	0.8325	83.25%
Honey bee toxicity	-	0.9877	98.77%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8452	84.52%

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	93.84%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	86.85%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588451
• LOTUS: LTS0096994
• wikiData: Q105160817