2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-

Details

• Internal ID: 9965ee74-6de6-400d-8891-b08aadd22938
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 6-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CCC(C(C1=O)O)C(C)C
• SMILES (Isomeric): CC1=CCC(C(C1=O)O)C(C)C
• InChI: InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,6,8,10,12H,5H2,1-3H3
• InChI Key: CSTXLFNLXWTVDQ-UHFFFAOYSA-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: 1.90
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CSTXLFNLXWTVDQ-UHFFFAOYSA-N
• Q67879588
• 2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5410	54.10%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8010	80.10%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9656	96.56%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9023	90.23%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.9470	94.70%
CYP3A4 substrate	-	0.6308	63.08%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.8930	89.30%
CYP2C9 inhibition	-	0.8757	87.57%
CYP2C19 inhibition	-	0.8180	81.80%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	-	0.8390	83.90%
CYP2C8 inhibition	-	0.9961	99.61%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.7011	70.11%
Eye corrosion	-	0.7756	77.56%
Eye irritation	+	0.7816	78.16%
Skin irritation	+	0.7220	72.20%
Skin corrosion	-	0.7811	78.11%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6547	65.47%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	+	0.8388	83.88%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5815	58.15%
Acute Oral Toxicity (c)	III	0.7568	75.68%
Estrogen receptor binding	-	0.9209	92.09%
Androgen receptor binding	-	0.6805	68.05%
Thyroid receptor binding	-	0.8650	86.50%
Glucocorticoid receptor binding	-	0.9288	92.88%
Aromatase binding	-	0.9410	94.10%
PPAR gamma	-	0.8668	86.68%
Honey bee toxicity	-	0.9667	96.67%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9153	91.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.43%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	88.70%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.25%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.58%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	80.27%	94.73%

Plants that contains it

• Laggera alata

Cross-Links

• PubChem: 72993385
• LOTUS: LTS0028328
• wikiData: Q67879588