1-[4-[(1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl)oxy]-2-hydroxyphenyl]-2-(4-methoxyphenyl)propan-1-one

Details

• Internal ID: afbdc1df-ed1b-498f-80df-968ff042d4fe
• Taxonomy: Phenylpropanoids and polyketides > Alpha-methyldeoxybenzoin flavonoids
• IUPAC Name: 1-[4-[(1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl)oxy]-2-hydroxyphenyl]-2-(4-methoxyphenyl)propan-1-one
• InChI: InChI=1S/C31H40O4/c1-19(2)25-15-16-31(5,28-14-7-20(3)17-27(25)28)35-24-12-13-26(29(32)18-24)30(33)21(4)22-8-10-23(34-6)11-9-22/h8-13,17-19,21,25,27-28,32H,7,14-16H2,1-6H3
• InChI Key: RVLYYCCWEKBFCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₄
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.29265975 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.56
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

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	-	0.5956	59.56%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8411	84.11%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8993	89.93%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9409	94.09%
P-glycoprotein inhibitior	+	0.9168	91.68%
P-glycoprotein substrate	-	0.5500	55.00%
CYP3A4 substrate	+	0.6690	66.90%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7982	79.82%
CYP3A4 inhibition	-	0.5199	51.99%
CYP2C9 inhibition	-	0.6199	61.99%
CYP2C19 inhibition	+	0.6533	65.33%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	+	0.7906	79.06%
CYP2C8 inhibition	+	0.5814	58.14%
CYP inhibitory promiscuity	-	0.7674	76.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8575	85.75%
Carcinogenicity (trinary)	Non-required	0.6339	63.39%
Eye corrosion	-	0.9947	99.47%
Eye irritation	-	0.9454	94.54%
Skin irritation	-	0.6945	69.45%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7207	72.07%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8027	80.27%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9109	91.09%
Acute Oral Toxicity (c)	III	0.4876	48.76%
Estrogen receptor binding	+	0.7755	77.55%
Androgen receptor binding	+	0.8193	81.93%
Thyroid receptor binding	+	0.6325	63.25%
Glucocorticoid receptor binding	+	0.7362	73.62%
Aromatase binding	+	0.5779	57.79%
PPAR gamma	+	0.7570	75.70%
Honey bee toxicity	-	0.8140	81.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.44%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.15%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.37%	94.45%
CHEMBL2535	P11166	Glucose transporter	90.68%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.58%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.31%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	87.13%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.96%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.23%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.43%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.41%	93.99%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.55%	92.68%
CHEMBL4581	P52732	Kinesin-like protein 1	84.26%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.21%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.06%	92.62%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.02%	94.97%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.53%	91.03%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.31%	94.80%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.80%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.51%	85.14%

Plants that contains it

• Pterocarpus angolensis

Cross-Links

• PubChem: 74978575
• LOTUS: LTS0214819
• wikiData: Q105246103