2-[2-(4,5-Dihydroxy-4-methylhexyl)cyclopropyl]acetic acid

Details

• Internal ID: 8670fedc-d1b1-4866-b422-5e89b6956a9c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-[2-(4,5-dihydroxy-4-methylhexyl)cyclopropyl]acetic acid
• InChI: InChI=1S/C12H22O4/c1-8(13)12(2,16)5-3-4-9-6-10(9)7-11(14)15/h8-10,13,16H,3-7H2,1-2H3,(H,14,15)
• InChI Key: VXAQATSKSFDXMV-UHFFFAOYSA-N
• Popularity: 0 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): 77.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8856	88.56%
Caco-2	-	0.5861	58.61%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8605	86.05%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9313	93.13%
P-glycoprotein inhibitior	-	0.9710	97.10%
P-glycoprotein substrate	-	0.5776	57.76%
CYP3A4 substrate	-	0.5614	56.14%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8745	87.45%
CYP3A4 inhibition	-	0.8882	88.82%
CYP2C9 inhibition	-	0.8521	85.21%
CYP2C19 inhibition	-	0.9126	91.26%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.7313	73.13%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9818	98.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7498	74.98%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.9063	90.63%
Skin irritation	-	0.6079	60.79%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7641	76.41%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6674	66.74%
skin sensitisation	+	0.4737	47.37%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5159	51.59%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8536	85.36%
Acute Oral Toxicity (c)	III	0.5828	58.28%
Estrogen receptor binding	-	0.6345	63.45%
Androgen receptor binding	-	0.7026	70.26%
Thyroid receptor binding	+	0.5334	53.34%
Glucocorticoid receptor binding	+	0.6296	62.96%
Aromatase binding	-	0.6216	62.16%
PPAR gamma	-	0.6670	66.70%
Honey bee toxicity	-	0.9551	95.51%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	+	0.9408	94.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	94.93%	85.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.37%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.18%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.40%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.47%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.45%	97.79%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.49%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.20%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.45%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.13%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.95%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.29%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163114657
• LOTUS: LTS0136532
• wikiData: Q105298391