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

Details

• Internal ID: 70459262-30ec-4b41-8e17-7805f1135976
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-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/C15H26O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12,14,16H,4-5,7-9H2,1-3H3,(H,17,18)
• InChI Key: HAXGVKXTARZQOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 4-(4-hydroxy-6-methylheptan-2-yl)cyclohexene-1-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.7401	74.01%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8039	80.39%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7339	73.39%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.7421	74.21%
CYP3A4 substrate	-	0.5733	57.33%
CYP2C9 substrate	+	0.6243	62.43%
CYP2D6 substrate	-	0.9052	90.52%
CYP3A4 inhibition	-	0.7744	77.44%
CYP2C9 inhibition	-	0.8208	82.08%
CYP2C19 inhibition	-	0.8902	89.02%
CYP2D6 inhibition	-	0.9208	92.08%
CYP1A2 inhibition	-	0.8171	81.71%
CYP2C8 inhibition	-	0.9368	93.68%
CYP inhibitory promiscuity	-	0.8295	82.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8043	80.43%
Carcinogenicity (trinary)	Non-required	0.6908	69.08%
Eye corrosion	-	0.9568	95.68%
Eye irritation	-	0.7813	78.13%
Skin irritation	-	0.6549	65.49%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8250	82.50%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6516	65.16%
skin sensitisation	+	0.7210	72.10%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5300	53.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7029	70.29%
Acute Oral Toxicity (c)	III	0.6446	64.46%
Estrogen receptor binding	-	0.8152	81.52%
Androgen receptor binding	-	0.5163	51.63%
Thyroid receptor binding	+	0.5333	53.33%
Glucocorticoid receptor binding	-	0.5883	58.83%
Aromatase binding	-	0.7958	79.58%
PPAR gamma	-	0.6006	60.06%
Honey bee toxicity	-	0.9184	91.84%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9857	98.57%

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	97.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.59%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	92.38%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.53%	93.56%
CHEMBL4208	P20618	Proteasome component C5	88.42%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.04%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.87%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.64%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.13%	95.89%

Plants that contains it

• Abies sachalinensis

Cross-Links

• PubChem: 14396625
• LOTUS: LTS0018964
• wikiData: Q105025122