(2R,3R,6R)-2-chloro-3-hydroxy-3-methyl-6-propan-2-ylcyclohexan-1-one

Details

• Internal ID: 3e1a1236-ab00-4948-a68f-00dca2b85752
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2R,3R,6R)-2-chloro-3-hydroxy-3-methyl-6-propan-2-ylcyclohexan-1-one
• SMILES (Canonical): CC(C)C1CCC(C(C1=O)Cl)(C)O
• SMILES (Isomeric): CC(C)[C@H]1CC[C@@]([C@H](C1=O)Cl)(C)O
• InChI: InChI=1S/C10H17ClO2/c1-6(2)7-4-5-10(3,13)9(11)8(7)12/h6-7,9,13H,4-5H2,1-3H3/t7-,9+,10-/m1/s1
• InChI Key: ASYAMIZFUSSYDP-FKTZTGRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇ClO₂
• Molecular Weight: 204.69 g/mol
• Exact Mass: 204.0917075 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	-	0.5690	56.90%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8000	80.00%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9324	93.24%
P-glycoprotein inhibitior	-	0.9681	96.81%
P-glycoprotein substrate	-	0.9176	91.76%
CYP3A4 substrate	+	0.5504	55.04%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	-	0.8815	88.15%
CYP2C9 inhibition	-	0.7632	76.32%
CYP2C19 inhibition	-	0.8515	85.15%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.8656	86.56%
CYP2C8 inhibition	-	0.9904	99.04%
CYP inhibitory promiscuity	-	0.9605	96.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7217	72.17%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9371	93.71%
Eye irritation	+	0.7860	78.60%
Skin irritation	+	0.6384	63.84%
Skin corrosion	-	0.7225	72.25%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7272	72.72%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.7219	72.19%
skin sensitisation	+	0.6955	69.55%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5067	50.67%
Acute Oral Toxicity (c)	III	0.8085	80.85%
Estrogen receptor binding	-	0.8226	82.26%
Androgen receptor binding	-	0.6767	67.67%
Thyroid receptor binding	-	0.5576	55.76%
Glucocorticoid receptor binding	-	0.6872	68.72%
Aromatase binding	-	0.8722	87.22%
PPAR gamma	-	0.7307	73.07%
Honey bee toxicity	-	0.8919	89.19%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5552	55.52%
Fish aquatic toxicity	+	0.8276	82.76%

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	92.79%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.55%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.13%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.63%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.86%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.11%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.82%	96.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.77%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.55%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.52%	90.71%

Plants that contains it

• Mentha spicata

Cross-Links

• PubChem: 102464032
• LOTUS: LTS0261186
• wikiData: Q104415017