7-Keto-11c-octadecenoic acid

Details

• Internal ID: 852e8572-549a-44ac-8fcf-a68f022a9950
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (Z)-7-oxooctadec-11-enoic acid
• SMILES (Canonical): CCCCCCC=CCCCC(=O)CCCCCC(=O)O
• SMILES (Isomeric): CCCCCC/C=C\CCCC(=O)CCCCCC(=O)O
• InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8H,2-6,9-16H2,1H3,(H,20,21)/b8-7-
• InChI Key: VWEWTQPRFPEQEU-FPLPWBNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.23514488 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

• 7-keto-11-Octadecenoic acid
• 7-Oxo-11c-octadecenoic acid
• 7-Keto-11c-octadecenoic acid
• 11-Octadecenoic acid, 7-oxo-, (Z)-
• (Z)-7-Oxo-11-octadecenoic acid
• LMFA01060214

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.5161	51.61%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7201	72.01%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	-	0.3893	38.93%
OATP1B3 inhibitior	+	0.8253	82.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5901	59.01%
P-glycoprotein inhibitior	-	0.9095	90.95%
P-glycoprotein substrate	-	0.9365	93.65%
CYP3A4 substrate	-	0.6375	63.75%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.8963	89.63%
CYP2C9 inhibition	-	0.9213	92.13%
CYP2C19 inhibition	-	0.9408	94.08%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	+	0.6073	60.73%
CYP2C8 inhibition	-	0.8872	88.72%
CYP inhibitory promiscuity	-	0.9519	95.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7835	78.35%
Carcinogenicity (trinary)	Non-required	0.7320	73.20%
Eye corrosion	+	0.6925	69.25%
Eye irritation	+	0.9271	92.71%
Skin irritation	+	0.7030	70.30%
Skin corrosion	-	0.5997	59.97%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6523	65.23%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.5359	53.59%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8522	85.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7218	72.18%
Acute Oral Toxicity (c)	III	0.5383	53.83%
Estrogen receptor binding	-	0.6534	65.34%
Androgen receptor binding	-	0.8216	82.16%
Thyroid receptor binding	+	0.5314	53.14%
Glucocorticoid receptor binding	-	0.7277	72.77%
Aromatase binding	-	0.8566	85.66%
PPAR gamma	+	0.8441	84.41%
Honey bee toxicity	-	0.9909	99.09%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.8800	88.00%
Fish aquatic toxicity	+	0.9708	97.08%

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	97.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.55%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	95.16%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	94.35%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.00%	90.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.08%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.59%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.90%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.06%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.12%	93.56%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.06%	92.26%

Plants that contains it

• Gardenia resinifera
• Polygala chinensis
• Rhamnus japonica
• Salvia mirzayanii

Cross-Links

• PubChem: 14861231
• NPASS: NPC69626
• LOTUS: LTS0137678
• wikiData: Q76506422