4-(4-Hydroxy-6-methylheptan-2-yl)cyclohexane-1-carboxylic acid

Details

• Internal ID: 79b84ca6-6a0d-4b23-baf7-a5883ed9bd21
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexane-1-carboxylic acid
• SMILES (Canonical): CC(C)CC(CC(C)C1CCC(CC1)C(=O)O)O
• SMILES (Isomeric): CC(C)CC(CC(C)C1CCC(CC1)C(=O)O)O
• InChI: InChI=1S/C15H28O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h10-14,16H,4-9H2,1-3H3,(H,17,18)
• InChI Key: JPCLRIFTPKJWBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8590	85.90%
OATP2B1 inhibitior	-	0.8414	84.14%
OATP1B1 inhibitior	+	0.9361	93.61%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8586	85.86%
P-glycoprotein inhibitior	-	0.9442	94.42%
P-glycoprotein substrate	-	0.7213	72.13%
CYP3A4 substrate	-	0.5609	56.09%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8854	88.54%
CYP2C9 inhibition	-	0.8339	83.39%
CYP2C19 inhibition	-	0.9446	94.46%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.8085	80.85%
CYP2C8 inhibition	-	0.9603	96.03%
CYP inhibitory promiscuity	-	0.9447	94.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8015	80.15%
Carcinogenicity (trinary)	Non-required	0.7494	74.94%
Eye corrosion	-	0.8554	85.54%
Eye irritation	-	0.6456	64.56%
Skin irritation	-	0.7710	77.10%
Skin corrosion	-	0.9784	97.84%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8378	83.78%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5337	53.37%
skin sensitisation	+	0.6849	68.49%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5168	51.68%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6862	68.62%
Acute Oral Toxicity (c)	III	0.6732	67.32%
Estrogen receptor binding	-	0.6083	60.83%
Androgen receptor binding	-	0.5214	52.14%
Thyroid receptor binding	-	0.5440	54.40%
Glucocorticoid receptor binding	-	0.5607	56.07%
Aromatase binding	-	0.7138	71.38%
PPAR gamma	-	0.6010	60.10%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9539	95.39%

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	95.35%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.01%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.63%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	87.27%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.59%	97.09%
CHEMBL268	P43235	Cathepsin K	83.90%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.51%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.40%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.12%	100.00%

Plants that contains it

• Abies sachalinensis

Cross-Links

• PubChem: 163082338
• LOTUS: LTS0135392
• wikiData: Q105132649