(1R,4S)-6-methoxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one

Details

• Internal ID: a9cec72a-a1ae-49f4-88de-758b0067a34d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4S)-6-methoxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one
• InChI: InChI=1S/C16H22O2/c1-9(2)16-13-6-11(4)15(18-5)8-12(13)10(3)7-14(16)17/h6,8-10,16H,7H2,1-5H3/t10-,16+/m0/s1
• InChI Key: MGLWKHLTALUWRL-MGPLVRAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.82
• 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	+	0.8781	87.81%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8243	82.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9398	93.98%
OATP1B3 inhibitior	+	0.9754	97.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6219	62.19%
P-glycoprotein inhibitior	-	0.9331	93.31%
P-glycoprotein substrate	-	0.8159	81.59%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5818	58.18%
CYP2D6 substrate	+	0.4030	40.30%
CYP3A4 inhibition	-	0.8343	83.43%
CYP2C9 inhibition	+	0.5368	53.68%
CYP2C19 inhibition	+	0.5579	55.79%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	+	0.9597	95.97%
CYP2C8 inhibition	-	0.9103	91.03%
CYP inhibitory promiscuity	-	0.5816	58.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8255	82.55%
Carcinogenicity (trinary)	Non-required	0.4664	46.64%
Eye corrosion	-	0.9351	93.51%
Eye irritation	-	0.7198	71.98%
Skin irritation	-	0.7812	78.12%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6804	68.04%
Micronuclear	-	0.7082	70.82%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.4832	48.32%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6287	62.87%
Acute Oral Toxicity (c)	III	0.6979	69.79%
Estrogen receptor binding	-	0.6796	67.96%
Androgen receptor binding	-	0.6565	65.65%
Thyroid receptor binding	-	0.5681	56.81%
Glucocorticoid receptor binding	-	0.6249	62.49%
Aromatase binding	-	0.7833	78.33%
PPAR gamma	-	0.7353	73.53%
Honey bee toxicity	-	0.8538	85.38%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9554	95.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.34%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.15%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.38%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.69%	89.62%
CHEMBL2535	P11166	Glucose transporter	84.61%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.01%	97.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.45%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	82.43%	93.31%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.29%	96.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.14%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425666
• LOTUS: LTS0103655
• wikiData: Q105163426