(6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-one

Details

• Internal ID: b68bcf3c-a15d-4de1-8600-750559987c8a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1
• InChI Key: NESBMOKWNSKETJ-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.68
• 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	+	0.9957	99.57%
Caco-2	+	0.7957	79.57%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7183	71.83%
OATP2B1 inhibitior	-	0.8446	84.46%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9182	91.82%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9520	95.20%
CYP3A4 substrate	-	0.5386	53.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.8657	86.57%
CYP2C9 inhibition	-	0.7003	70.03%
CYP2C19 inhibition	-	0.7145	71.45%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.7432	74.32%
CYP2C8 inhibition	-	0.9533	95.33%
CYP inhibitory promiscuity	-	0.7785	77.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5384	53.84%
Eye corrosion	-	0.9510	95.10%
Eye irritation	+	0.7840	78.40%
Skin irritation	+	0.7645	76.45%
Skin corrosion	-	0.9061	90.61%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5669	56.69%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8190	81.90%
skin sensitisation	+	0.7797	77.97%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6695	66.95%
Acute Oral Toxicity (c)	III	0.7721	77.21%
Estrogen receptor binding	-	0.9437	94.37%
Androgen receptor binding	-	0.6255	62.55%
Thyroid receptor binding	-	0.8214	82.14%
Glucocorticoid receptor binding	-	0.8372	83.72%
Aromatase binding	-	0.9338	93.38%
PPAR gamma	-	0.8298	82.98%
Honey bee toxicity	-	0.9276	92.76%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9498	94.98%

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	94.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	92.22%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.90%	91.11%
CHEMBL1871	P10275	Androgen Receptor	87.13%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.76%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.75%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.62%	92.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.51%	90.93%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 13967632
• LOTUS: LTS0092376
• wikiData: Q105178145