5-Hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one

Details

• Internal ID: 97de165b-9f0f-42f8-9727-ffeab8620199
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 5-hydroxy-3-methyl-6-propan-2-ylcyclohex-3-en-1-one
• SMILES (Canonical): CC1=CC(C(C(=O)C1)C(C)C)O
• SMILES (Isomeric): CC1=CC(C(C(=O)C1)C(C)C)O
• InChI: InChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h4,6,8,10-11H,5H2,1-3H3
• InChI Key: ORXOHVOZOHQUKA-UHFFFAOYSA-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: 0.90
• Atomic LogP (AlogP): 1.54
• 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	+	0.9942	99.42%
Caco-2	+	0.7832	78.32%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7617	76.17%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9589	95.89%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9280	92.80%
P-glycoprotein inhibitior	-	0.9718	97.18%
P-glycoprotein substrate	-	0.9614	96.14%
CYP3A4 substrate	-	0.6364	63.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7752	77.52%
CYP3A4 inhibition	-	0.8324	83.24%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.7070	70.70%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.7857	78.57%
CYP2C8 inhibition	-	0.9947	99.47%
CYP inhibitory promiscuity	-	0.7574	75.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6941	69.41%
Carcinogenicity (trinary)	Non-required	0.5481	54.81%
Eye corrosion	-	0.8520	85.20%
Eye irritation	+	0.8552	85.52%
Skin irritation	+	0.5922	59.22%
Skin corrosion	-	0.9356	93.56%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6666	66.66%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.7923	79.23%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4615	46.15%
Acute Oral Toxicity (c)	III	0.6072	60.72%
Estrogen receptor binding	-	0.9617	96.17%
Androgen receptor binding	-	0.8894	88.94%
Thyroid receptor binding	-	0.8343	83.43%
Glucocorticoid receptor binding	-	0.8411	84.11%
Aromatase binding	-	0.9392	93.92%
PPAR gamma	-	0.8701	87.01%
Honey bee toxicity	-	0.9252	92.52%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8574	85.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.97%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.17%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.11%	91.11%
CHEMBL4208	P20618	Proteasome component C5	84.29%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.94%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.79%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.27%	96.77%

Plants that contains it

• Eupatorium fortunei

Cross-Links

• PubChem: 130037274
• LOTUS: LTS0127271
• wikiData: Q105198560