methyl (3R)-3-hydroxy-11-oxododecanoate

Details

• Internal ID: caaa21e8-e839-429f-8751-3fa0c881d11e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: methyl (3R)-3-hydroxy-11-oxododecanoate
• InChI: InChI=1S/C13H24O4/c1-11(14)8-6-4-3-5-7-9-12(15)10-13(16)17-2/h12,15H,3-10H2,1-2H3/t12-/m1/s1
• InChI Key: HIVPYRXMOMQRRU-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₄
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9211	92.11%
Caco-2	+	0.6710	67.10%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8709	87.09%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9631	96.31%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7081	70.81%
P-glycoprotein inhibitior	-	0.9066	90.66%
P-glycoprotein substrate	-	0.7544	75.44%
CYP3A4 substrate	-	0.5271	52.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8397	83.97%
CYP3A4 inhibition	-	0.9280	92.80%
CYP2C9 inhibition	-	0.8936	89.36%
CYP2C19 inhibition	-	0.9241	92.41%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.8371	83.71%
CYP2C8 inhibition	-	0.9682	96.82%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7115	71.15%
Carcinogenicity (trinary)	Non-required	0.7623	76.23%
Eye corrosion	-	0.6458	64.58%
Eye irritation	-	0.5609	56.09%
Skin irritation	-	0.8552	85.52%
Skin corrosion	-	0.9810	98.10%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4198	41.98%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.8683	86.83%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8005	80.05%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7386	73.86%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	-	0.7555	75.55%
Androgen receptor binding	-	0.8521	85.21%
Thyroid receptor binding	-	0.6213	62.13%
Glucocorticoid receptor binding	-	0.5915	59.15%
Aromatase binding	-	0.7145	71.45%
PPAR gamma	-	0.6958	69.58%
Honey bee toxicity	-	0.8942	89.42%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5976	59.76%
Fish aquatic toxicity	+	0.8590	85.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.80%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.34%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.00%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.81%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.25%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.06%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.31%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.90%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.94%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.72%	100.00%

Plants that contains it

• Blepharizonia plumosa

Cross-Links

• PubChem: 14543664
• LOTUS: LTS0174564
• wikiData: Q105029056