6-Hydroxy-6-isopropylcyclohex-1-enecarboxylic acid

Details

• Internal ID: c201151d-35ae-4f6f-988c-4249dc643818
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 6-hydroxy-6-propan-2-ylcyclohexene-1-carboxylic acid
• InChI: InChI=1S/C10H16O3/c1-7(2)10(13)6-4-3-5-8(10)9(11)12/h5,7,13H,3-4,6H2,1-2H3,(H,11,12)
• InChI Key: ZZILIIPCYHUSQC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	+	0.7980	79.80%
Blood Brain Barrier	-	0.5867	58.67%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8518	85.18%
OATP2B1 inhibitior	-	0.8324	83.24%
OATP1B1 inhibitior	+	0.9643	96.43%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6157	61.57%
BSEP inhibitior	-	0.9572	95.72%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9652	96.52%
CYP3A4 substrate	-	0.7213	72.13%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.9202	92.02%
CYP3A4 inhibition	-	0.9521	95.21%
CYP2C9 inhibition	-	0.6789	67.89%
CYP2C19 inhibition	-	0.8364	83.64%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.9299	92.99%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9336	93.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6212	62.12%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.6111	61.11%
Skin irritation	+	0.5653	56.53%
Skin corrosion	-	0.9146	91.46%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6799	67.99%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7094	70.94%
skin sensitisation	+	0.6066	60.66%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4670	46.70%
Acute Oral Toxicity (c)	III	0.5077	50.77%
Estrogen receptor binding	-	0.9478	94.78%
Androgen receptor binding	-	0.8540	85.40%
Thyroid receptor binding	-	0.8100	81.00%
Glucocorticoid receptor binding	-	0.8611	86.11%
Aromatase binding	-	0.8567	85.67%
PPAR gamma	-	0.7163	71.63%
Honey bee toxicity	-	0.9681	96.81%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9197	91.97%

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	94.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.50%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.80%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.77%	93.56%
CHEMBL4208	P20618	Proteasome component C5	83.56%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.05%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.86%	94.08%

Plants that contains it

• Adenocarpus foliolosus

Cross-Links

• PubChem: 11672786
• LOTUS: LTS0036763
• wikiData: Q77518422