(E)-10-oxooctadec-8-en-6-ynoic acid

Details

• Internal ID: 7299431d-bd60-4efc-8222-c44bb26d7684
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E)-10-oxooctadec-8-en-6-ynoic acid
• InChI: InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21)/b15-12+
• InChI Key: FHISTCNLGBJMKN-NTCAYCPXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 2
• 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	+	0.9828	98.28%
Caco-2	+	0.6002	60.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7166	71.66%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.8548	85.48%
OATP1B3 inhibitior	+	0.8447	84.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6881	68.81%
P-glycoprotein inhibitior	-	0.7693	76.93%
P-glycoprotein substrate	-	0.9054	90.54%
CYP3A4 substrate	-	0.5506	55.06%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.7890	78.90%
CYP2C9 inhibition	-	0.8624	86.24%
CYP2C19 inhibition	-	0.8956	89.56%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	+	0.6687	66.87%
CYP2C8 inhibition	-	0.7037	70.37%
CYP inhibitory promiscuity	-	0.9174	91.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7535	75.35%
Carcinogenicity (trinary)	Non-required	0.7238	72.38%
Eye corrosion	+	0.5660	56.60%
Eye irritation	+	0.7142	71.42%
Skin irritation	+	0.6469	64.69%
Skin corrosion	-	0.5784	57.84%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3944	39.44%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5891	58.91%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8548	85.48%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5588	55.88%
Acute Oral Toxicity (c)	III	0.4568	45.68%
Estrogen receptor binding	-	0.6479	64.79%
Androgen receptor binding	-	0.7770	77.70%
Thyroid receptor binding	+	0.6826	68.26%
Glucocorticoid receptor binding	-	0.6843	68.43%
Aromatase binding	-	0.8474	84.74%
PPAR gamma	+	0.5350	53.50%
Honey bee toxicity	-	0.9668	96.68%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7710	77.10%
Fish aquatic toxicity	+	0.9794	97.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.36%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	97.16%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.43%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.45%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.81%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	86.30%	97.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.41%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.80%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.86%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.44%	96.00%

Plants that contains it

• Monoclea forsteri

Cross-Links

• PubChem: 14132195
• LOTUS: LTS0199056
• wikiData: Q104995285