(6S)-6-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one

Details

• Internal ID: d0237b92-ed32-4794-9148-c28c80229bba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (6S)-6-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
• InChI: InChI=1S/C10H16O2/c1-7(2)10(12)5-4-8(3)6-9(10)11/h6-7,12H,4-5H2,1-3H3/t10-/m0/s1
• InChI Key: JQBSYDHRTYUYCA-JTQLQIEISA-N
• Popularity: 0 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: 1.40
• 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	+	0.9972	99.72%
Caco-2	+	0.8818	88.18%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7192	71.92%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9439	94.39%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9271	92.71%
P-glycoprotein inhibitior	-	0.9873	98.73%
P-glycoprotein substrate	-	0.9635	96.35%
CYP3A4 substrate	-	0.6079	60.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.8606	86.06%
CYP2C9 inhibition	-	0.9138	91.38%
CYP2C19 inhibition	-	0.8909	89.09%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	-	0.8712	87.12%
CYP2C8 inhibition	-	0.9940	99.40%
CYP inhibitory promiscuity	-	0.9314	93.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9714	97.14%
Eye irritation	+	0.9178	91.78%
Skin irritation	+	0.7727	77.27%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7702	77.02%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7659	76.59%
skin sensitisation	+	0.8595	85.95%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5882	58.82%
Acute Oral Toxicity (c)	III	0.8299	82.99%
Estrogen receptor binding	-	0.9583	95.83%
Androgen receptor binding	-	0.5609	56.09%
Thyroid receptor binding	-	0.7861	78.61%
Glucocorticoid receptor binding	-	0.6182	61.82%
Aromatase binding	-	0.8928	89.28%
PPAR gamma	-	0.8376	83.76%
Honey bee toxicity	-	0.9106	91.06%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7988	79.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.49%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.47%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.73%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.45%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.93%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.83%	90.71%

Plants that contains it

• Marrubium cylleneum

Cross-Links

• PubChem: 101674118
• NPASS: NPC96265