(9S)-9-hydroxydodecanoic acid

Details

• Internal ID: 92846dbf-92c5-4806-bb0e-3360e6324630
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (9S)-9-hydroxydodecanoic acid
• SMILES (Canonical): CCCC(CCCCCCCC(=O)O)O
• SMILES (Isomeric): CCC[C@@H](CCCCCCCC(=O)O)O
• InChI: InChI=1S/C12H24O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1
• InChI Key: XKNUGGWMUJBFJT-NSHDSACASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₃
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 2
• 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	+	0.9759	97.59%
Caco-2	+	0.6639	66.39%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7791	77.91%
OATP2B1 inhibitior	-	0.8426	84.26%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9131	91.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6809	68.09%
P-glycoprotein inhibitior	-	0.9620	96.20%
P-glycoprotein substrate	-	0.9023	90.23%
CYP3A4 substrate	-	0.6574	65.74%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9470	94.70%
CYP2C9 inhibition	-	0.9051	90.51%
CYP2C19 inhibition	-	0.9467	94.67%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.5961	59.61%
CYP2C8 inhibition	-	0.9839	98.39%
CYP inhibitory promiscuity	-	0.9479	94.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7735	77.35%
Carcinogenicity (trinary)	Non-required	0.6563	65.63%
Eye corrosion	+	0.5438	54.38%
Eye irritation	+	0.8103	81.03%
Skin irritation	-	0.6516	65.16%
Skin corrosion	-	0.6437	64.37%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6776	67.76%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5054	50.54%
skin sensitisation	-	0.5949	59.49%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6905	69.05%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5942	59.42%
Acute Oral Toxicity (c)	IV	0.5444	54.44%
Estrogen receptor binding	-	0.7335	73.35%
Androgen receptor binding	-	0.9293	92.93%
Thyroid receptor binding	-	0.6788	67.88%
Glucocorticoid receptor binding	-	0.6624	66.24%
Aromatase binding	-	0.7793	77.93%
PPAR gamma	-	0.6359	63.59%
Honey bee toxicity	-	0.9880	98.80%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7910	79.10%

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	97.87%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.63%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.33%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.76%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.26%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.04%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	82.27%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.89%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.31%	100.00%

Plants that contains it

• Blepharis linariifolia

Cross-Links

• PubChem: 163044101
• LOTUS: LTS0266985
• wikiData: Q105329603