2,16-Dihydroxy-9-oxohexadecanoic acid

Details

• Internal ID: 947b202f-9bc2-4478-9474-f5a11663b114
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 2,16-dihydroxy-9-oxohexadecanoic acid
• InChI: InChI=1S/C16H30O5/c17-13-9-5-1-2-6-10-14(18)11-7-3-4-8-12-15(19)16(20)21/h15,17,19H,1-13H2,(H,20,21)
• InChI Key: MAJJRAPQJSNQEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₅
• Molecular Weight: 302.41 g/mol
• Exact Mass: 302.20932405 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5720	57.20%
Caco-2	-	0.8265	82.65%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8957	89.57%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9468	94.68%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8402	84.02%
P-glycoprotein inhibitior	-	0.8669	86.69%
P-glycoprotein substrate	-	0.9468	94.68%
CYP3A4 substrate	-	0.6269	62.69%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.9314	93.14%
CYP2C9 inhibition	-	0.8931	89.31%
CYP2C19 inhibition	-	0.9399	93.99%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	-	0.9080	90.80%
CYP2C8 inhibition	-	0.9639	96.39%
CYP inhibitory promiscuity	-	0.9908	99.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.8066	80.66%
Eye corrosion	-	0.8445	84.45%
Eye irritation	+	0.8700	87.00%
Skin irritation	-	0.8931	89.31%
Skin corrosion	-	0.9797	97.97%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6944	69.44%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6548	65.48%
skin sensitisation	-	0.9263	92.63%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6104	61.04%
Acute Oral Toxicity (c)	III	0.4983	49.83%
Estrogen receptor binding	-	0.6908	69.08%
Androgen receptor binding	-	0.7432	74.32%
Thyroid receptor binding	+	0.5750	57.50%
Glucocorticoid receptor binding	+	0.5502	55.02%
Aromatase binding	-	0.7118	71.18%
PPAR gamma	+	0.6581	65.81%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8045	80.45%
Fish aquatic toxicity	-	0.6279	62.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.91%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.46%	95.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.30%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.68%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.40%	97.29%
CHEMBL1829	O15379	Histone deacetylase 3	83.42%	95.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.50%	100.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.40%	92.26%

Plants that contains it

• Crocosmia masoniorum

Cross-Links

• PubChem: 54062005
• LOTUS: LTS0275946
• wikiData: Q105160380