18-Nonadecene-4-yneoic acid

Details

• Internal ID: 48ff669f-00cb-4c37-a3fd-0cb4d16637dd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: nonadec-18-en-4-ynoic acid
• SMILES (Canonical): C=CCCCCCCCCCCCCC#CCCC(=O)O
• SMILES (Isomeric): C=CCCCCCCCCCCCCC#CCCC(=O)O
• InChI: InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2H,1,3-14,17-18H2,(H,20,21)
• InChI Key: HRALRUDVSKRSQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 5.72
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.7342	73.42%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.5494	54.94%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6466	64.66%
P-glycoprotein inhibitior	-	0.8481	84.81%
P-glycoprotein substrate	-	0.9767	97.67%
CYP3A4 substrate	-	0.6138	61.38%
CYP2C9 substrate	+	0.6241	62.41%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.8633	86.33%
CYP2C9 inhibition	-	0.7571	75.71%
CYP2C19 inhibition	-	0.9394	93.94%
CYP2D6 inhibition	-	0.9615	96.15%
CYP1A2 inhibition	+	0.5309	53.09%
CYP2C8 inhibition	-	0.8416	84.16%
CYP inhibitory promiscuity	-	0.9570	95.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6035	60.35%
Carcinogenicity (trinary)	Non-required	0.6871	68.71%
Eye corrosion	+	0.9655	96.55%
Eye irritation	+	0.8970	89.70%
Skin irritation	+	0.7199	71.99%
Skin corrosion	-	0.6478	64.78%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3670	36.70%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.8264	82.64%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.9217	92.17%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6274	62.74%
Acute Oral Toxicity (c)	II	0.5790	57.90%
Estrogen receptor binding	-	0.7618	76.18%
Androgen receptor binding	-	0.8266	82.66%
Thyroid receptor binding	+	0.6602	66.02%
Glucocorticoid receptor binding	-	0.5690	56.90%
Aromatase binding	-	0.7943	79.43%
PPAR gamma	+	0.6479	64.79%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8585	85.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.97%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.74%	99.17%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	88.11%	91.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.25%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	82.16%	97.00%

Plants that contains it

• Croton steenkampianus
• Daphne aurantiaca
• Garcinia cantleyana
• Hymenodictyon orixense
• Lonicera korolkowii
• Philotheca brucei
• Portulaca pilosa
• Pteridium aquilinum

Cross-Links

• PubChem: 44203446
• NPASS: NPC54000
• LOTUS: LTS0203955
• wikiData: Q105032538