3-Methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one

Details

• Internal ID: 6f0a39e9-186e-436b-8c60-4a7263ecb411
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-methoxy-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
• InChI: InChI=1S/C16H24O2/c1-10(2)12-7-6-11(3)13-8-15(17)16(4,18-5)9-14(12)13/h6,8,10,12,14H,7,9H2,1-5H3
• InChI Key: WNVGXIGDSODCRK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9389	93.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7294	72.94%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6056	60.56%
P-glycoprotein inhibitior	-	0.9300	93.00%
P-glycoprotein substrate	-	0.8027	80.27%
CYP3A4 substrate	+	0.5706	57.06%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	+	0.5195	51.95%
CYP2C9 inhibition	-	0.8049	80.49%
CYP2C19 inhibition	+	0.5201	52.01%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.7941	79.41%
CYP2C8 inhibition	-	0.8972	89.72%
CYP inhibitory promiscuity	-	0.7097	70.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8863	88.63%
Carcinogenicity (trinary)	Non-required	0.4642	46.42%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.8639	86.39%
Skin irritation	-	0.6586	65.86%
Skin corrosion	-	0.9824	98.24%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7219	72.19%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	+	0.6004	60.04%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5353	53.53%
Acute Oral Toxicity (c)	III	0.7394	73.94%
Estrogen receptor binding	-	0.8141	81.41%
Androgen receptor binding	+	0.6908	69.08%
Thyroid receptor binding	-	0.5521	55.21%
Glucocorticoid receptor binding	-	0.6001	60.01%
Aromatase binding	-	0.7199	71.99%
PPAR gamma	-	0.6545	65.45%
Honey bee toxicity	-	0.7592	75.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	94.92%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.19%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.89%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.35%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.33%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.56%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%

Plants that contains it

• Packera tomentosa

Cross-Links

• PubChem: 14287065
• LOTUS: LTS0202659
• wikiData: Q105309317