(E)-9,12-dihydroxynonadec-15-enoic acid

Details

• Internal ID: 2ace1d28-b278-4df1-b6d5-020b3ce24f28
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E)-9,12-dihydroxynonadec-15-enoic acid
• InChI: InChI=1S/C19H36O4/c1-2-3-4-6-9-12-17(20)15-16-18(21)13-10-7-5-8-11-14-19(22)23/h4,6,17-18,20-21H,2-3,5,7-16H2,1H3,(H,22,23)/b6-4+
• InChI Key: RQJUILPBCUMSNT-GQCTYLIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₄
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.26135963 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9531	95.31%
Caco-2	-	0.5885	58.85%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7016	70.16%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.8591	85.91%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5430	54.30%
P-glycoprotein inhibitior	-	0.7855	78.55%
P-glycoprotein substrate	-	0.8641	86.41%
CYP3A4 substrate	-	0.5797	57.97%
CYP2C9 substrate	+	0.6045	60.45%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9240	92.40%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.6087	60.87%
CYP2C8 inhibition	-	0.9490	94.90%
CYP inhibitory promiscuity	-	0.9320	93.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7735	77.35%
Carcinogenicity (trinary)	Non-required	0.7007	70.07%
Eye corrosion	-	0.6794	67.94%
Eye irritation	-	0.6850	68.50%
Skin irritation	-	0.6671	66.71%
Skin corrosion	-	0.8535	85.35%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4132	41.32%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7446	74.46%
skin sensitisation	-	0.7051	70.51%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.8242	82.42%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7143	71.43%
Acute Oral Toxicity (c)	III	0.5017	50.17%
Estrogen receptor binding	+	0.6285	62.85%
Androgen receptor binding	-	0.8765	87.65%
Thyroid receptor binding	+	0.5732	57.32%
Glucocorticoid receptor binding	-	0.4866	48.66%
Aromatase binding	-	0.6337	63.37%
PPAR gamma	+	0.6667	66.67%
Honey bee toxicity	-	0.9791	97.91%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9127	91.27%

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	96.54%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.58%	92.26%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.27%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.78%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.60%	93.56%
CHEMBL1781	P11387	DNA topoisomerase I	87.44%	97.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.36%	83.82%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.84%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.37%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.71%	85.94%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.21%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.64%	96.47%

Plants that contains it

• Dracaena draco

Cross-Links

• PubChem: 5316811
• NPASS: NPC215173