(3R)-3-hydroxy-11-oxododecanoic acid

Details

• Internal ID: 876c0a96-815b-4e33-80c3-bc6284d7ba6c
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (3R)-3-hydroxy-11-oxododecanoic acid
• InChI: InChI=1S/C12H22O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h11,14H,2-9H2,1H3,(H,15,16)/t11-/m1/s1
• InChI Key: KGKIGWBYVVWXME-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7133	71.33%
Caco-2	-	0.5477	54.77%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8083	80.83%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9648	96.48%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7520	75.20%
P-glycoprotein inhibitior	-	0.9490	94.90%
P-glycoprotein substrate	-	0.8743	87.43%
CYP3A4 substrate	-	0.6109	61.09%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.8516	85.16%
CYP2C9 inhibition	-	0.8888	88.88%
CYP2C19 inhibition	-	0.9419	94.19%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.6329	63.29%
CYP2C8 inhibition	-	0.9906	99.06%
CYP inhibitory promiscuity	-	0.9782	97.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8420	84.20%
Carcinogenicity (trinary)	Non-required	0.7695	76.95%
Eye corrosion	-	0.7768	77.68%
Eye irritation	+	0.7731	77.31%
Skin irritation	-	0.7398	73.98%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5783	57.83%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	-	0.9291	92.91%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8256	82.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7867	78.67%
Estrogen receptor binding	-	0.7397	73.97%
Androgen receptor binding	-	0.8876	88.76%
Thyroid receptor binding	-	0.6085	60.85%
Glucocorticoid receptor binding	-	0.5922	59.22%
Aromatase binding	-	0.7764	77.64%
PPAR gamma	+	0.6331	63.31%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8916	89.16%

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	97.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.55%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.35%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.68%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.49%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.67%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.67%	96.00%

Plants that contains it

• Blepharizonia plumosa

Cross-Links

• PubChem: 163193161
• LOTUS: LTS0179265
• wikiData: Q105140822