2-Hydroxyheptanoic acid

Details

• Internal ID: f4d30a8a-a4c3-4d43-8bf0-4fe45dde426b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-hydroxyheptanoic acid
• SMILES (Canonical): CCCCCC(C(=O)O)O
• SMILES (Isomeric): CCCCCC(C(=O)O)O
• InChI: InChI=1S/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
• InChI Key: RGMMREBHCYXQMA-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₃
• Molecular Weight: 146.18 g/mol
• Exact Mass: 146.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 636-69-1
• 2-hydroxy enanthoic acid
• 2-hydroxy-heptanoic acid
• Heptanoic acid, 2-hydroxy-
• 2-Hydroxyheptanoicacid
• SCHEMBL44151
• CHEBI:73752
• DTXSID30979816
• LMFA01050016
• MFCD01111423
• AKOS004906205
• CS-0242197
• EN300-245923
• Q27144085
• Z788000584

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9528	95.28%
Caco-2	-	0.7183	71.83%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7603	76.03%
OATP2B1 inhibitior	-	0.8319	83.19%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9535	95.35%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9503	95.03%
CYP3A4 substrate	-	0.6915	69.15%
CYP2C9 substrate	-	0.5816	58.16%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.8840	88.40%
CYP2C19 inhibition	-	0.8946	89.46%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	+	0.5473	54.73%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.9566	95.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7720	77.20%
Carcinogenicity (trinary)	Non-required	0.7072	70.72%
Eye corrosion	+	0.5351	53.51%
Eye irritation	+	0.9058	90.58%
Skin irritation	+	0.5684	56.84%
Skin corrosion	+	0.6867	68.67%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8037	80.37%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	-	0.5402	54.02%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8633	86.33%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5512	55.12%
Acute Oral Toxicity (c)	III	0.6727	67.27%
Estrogen receptor binding	-	0.9023	90.23%
Androgen receptor binding	-	0.7157	71.57%
Thyroid receptor binding	-	0.8396	83.96%
Glucocorticoid receptor binding	-	0.7779	77.79%
Aromatase binding	-	0.8777	87.77%
PPAR gamma	-	0.7353	73.53%
Honey bee toxicity	-	0.9945	99.45%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6577	65.77%
Fish aquatic toxicity	+	0.7682	76.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.66%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.66%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.62%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	87.35%	90.17%
CHEMBL1907	P15144	Aminopeptidase N	84.13%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.67%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.61%	85.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.02%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.78%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.43%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.56%	100.00%

Plants that contains it

• Kopsia fruticosa

Cross-Links

• PubChem: 2750949
• LOTUS: LTS0266967
• wikiData: Q105350461